(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

C28H42O2 — CID 15340726

IUPAC(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O
InChIInChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-23,29H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,27-,28+/m0/s1
InChIKeyUOHNARRKDSHFLD-ZYOSRWINSA-N
MW410.64 g/mol
LogP6.65
Rot. Bonds4

About (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (PubChem CID 15340726) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
PubChem CID15340726
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O
InChIInChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-23,29H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,27-,28+/m0/s1
InChIKeyUOHNARRKDSHFLD-ZYOSRWINSA-N
XLogP6.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (CID 15340726) is (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O.
What is the InChIKey of (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is UOHNARRKDSHFLD-ZYOSRWINSA-N. The full InChI is InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-23,29H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,27-,28+/m0/s1.
What are the key properties of (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?
(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 410.64 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 15340726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).