(5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
C33H49Cl — CID 99566082
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H49Cl/c1-22(2)9-8-10-23(3)28-15-16-29-27-14-13-25-21-24(26-11-6-7-12-31(26)34)17-19-32(25,4)30(27)18-20-33(28,29)5/h6-7,11-12,17,22-23,25,27-30H,8-10,13-16,18-21H2,1-5H3/t23-,25+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyBQBVZUDGVJUZTI-CXCXXFILSA-N
MW481.21 g/mol
LogP10.45
Rot. Bonds6
About (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
(5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 99566082) has the molecular formula C33H49Cl and a molecular weight of 481.21 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
Molecular Properties
| Compound Name | (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
|---|---|
| PubChem CID | 99566082 |
| Molecular Formula | C33H49Cl |
| Molecular Weight | 481.21 g/mol |
| Exact Mass | 480.35 |
| IUPAC Name | (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@]12C |
| InChI | InChI=1S/C33H49Cl/c1-22(2)9-8-10-23(3)28-15-16-29-27-14-13-25-21-24(26-11-6-7-12-31(26)34)17-19-32(25,4)30(27)18-20-33(28,29)5/h6-7,11-12,17,22-23,25,27-30H,8-10,13-16,18-21H2,1-5H3/t23-,25+,27+,28-,29+,30+,32+,33-/m1/s1 |
| InChIKey | BQBVZUDGVJUZTI-CXCXXFILSA-N |
| XLogP | 10.45 |
| TPSA | 0.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 481.21 |
| LogP ≤ 5 | 10.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Frequently Asked Questions
What is the IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 99566082) is (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is BQBVZUDGVJUZTI-CXCXXFILSA-N. The full InChI is InChI=1S/C33H49Cl/c1-22(2)9-8-10-23(3)28-15-16-29-27-14-13-25-21-24(26-11-6-7-12-31(26)34)17-19-32(25,4)30(27)18-20-33(28,29)5/h6-7,11-12,17,22-23,25,27-30H,8-10,13-16,18-21H2,1-5H3/t23-,25+,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 481.21 g/mol, XLogP of 10.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S,17R)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 99566082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 99566082 — identifiers, structure, computed properties (public domain)
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