(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

C29H44O2 — CID 163123837

IUPAC(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one
SMILESC/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)C(O)=CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h7,11,15,18-19,21-24,30H,8-10,12-14,16-17H2,1-6H3/b20-7+/t19-,21+,22-,23+,24+,28-,29-/m1/s1
InChIKeyCMLZDKDAKFTMCR-DOEXTEKNSA-N
MW424.67 g/mol
LogP7.81
Rot. Bonds5

About (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one (PubChem CID 163123837) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one
PubChem CID163123837
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one
SMILESC/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)C(O)=CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h7,11,15,18-19,21-24,30H,8-10,12-14,16-17H2,1-6H3/b20-7+/t19-,21+,22-,23+,24+,28-,29-/m1/s1
InChIKeyCMLZDKDAKFTMCR-DOEXTEKNSA-N
XLogP7.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one (CID 163123837) is (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one is C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)C(O)=CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one?
The InChIKey is CMLZDKDAKFTMCR-DOEXTEKNSA-N. The full InChI is InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h7,11,15,18-19,21-24,30H,8-10,12-14,16-17H2,1-6H3/b20-7+/t19-,21+,22-,23+,24+,28-,29-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one?
(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one has a molecular weight of 424.67 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one is sourced from PubChem (CID 163123837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).