Also known as:
82543-18-8, (1r,2r,4r,5r,7s,10r,11s,14s,15s,16s,18s,19s)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol, Schembl13936418, Dtxsid201036466, Zinc72399958, 17-(3-hydroxypropyl)-6beta,7beta,15beta,16beta-dimethyleneandrostane-3beta,5beta,17beta-triol
Molecular Formula
C24H38O4
Molecular Weight
390.6 g/mol
InChI Key
ZDMZCRYKODGNBZ-FQKVVJEISA-N
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
2.1.2 InChI
InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1
2.1.3 InChI Key
ZDMZCRYKODGNBZ-FQKVVJEISA-N
2.1.4 Canonical SMILES
CC12CCC(CC1(C3CC3C4C2CCC5(C4C6CC6C5(CCCO)O)C)O)O
2.1.5 Isomeric SMILES
C[C@]12CC[C@@H](C[C@]1([C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@]5(CCCO)O)C)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms
1. 82543-18-8
2. (1r,2r,4r,5r,7s,10r,11s,14s,15s,16s,18s,19s)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
3. Schembl13936418
4. Dtxsid201036466
5. Zinc72399958
6. 17-(3-hydroxypropyl)-6beta,7beta,15beta,16beta-dimethyleneandrostane-3beta,5beta,17beta-triol
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
390.6 g/mol |
| Molecular Formula |
C24H38O4
|
| XLogP3 | 2.5 |
|---|
| Hydrogen Bond Donor Count | 4 |
|---|
| Hydrogen Bond Acceptor Count | 4 |
|---|
| Rotatable Bond Count | 3 |
|---|
| Exact Mass | 390.27700969 g/mol |
|---|
| Monoisotopic Mass | 390.27700969 g/mol |
|---|
| Topological Polar Surface Area | 80.9 Ų |
|---|
| Heavy Atom Count | 28 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 696 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 12 |
|---|
| Undefined Atom Stereocenter Count | 0 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 1 |
|---|
