(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol

C30H50O3 — CID 52931400

IUPAC(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C30H50O3/c1-8-20(17(2)3)10-9-18(4)22-15-26(33)28-27-21(11-13-30(22,28)7)29(6)14-12-24(31)19(5)23(29)16-25(27)32/h17-18,20-26,31-33H,5,8-16H2,1-4,6-7H3/t18-,20?,21+,22-,23+,24+,25-,26-,29-,30-/m1/s1
InChIKeySZQFDIHSCUXAIC-IZBAWQNYSA-N
MW458.73 g/mol
LogP6.28
Rot. Bonds6

About (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol

(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol (PubChem CID 52931400) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol.

Molecular Properties

Compound Name(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol
PubChem CID52931400
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C30H50O3/c1-8-20(17(2)3)10-9-18(4)22-15-26(33)28-27-21(11-13-30(22,28)7)29(6)14-12-24(31)19(5)23(29)16-25(27)32/h17-18,20-26,31-33H,5,8-16H2,1-4,6-7H3/t18-,20?,21+,22-,23+,24+,25-,26-,29-,30-/m1/s1
InChIKeySZQFDIHSCUXAIC-IZBAWQNYSA-N
XLogP6.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol?
The IUPAC name of (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol (CID 52931400) is (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol.
What is the SMILES notation for (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol?
The canonical SMILES for (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol is C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol?
The InChIKey is SZQFDIHSCUXAIC-IZBAWQNYSA-N. The full InChI is InChI=1S/C30H50O3/c1-8-20(17(2)3)10-9-18(4)22-15-26(33)28-27-21(11-13-30(22,28)7)29(6)14-12-24(31)19(5)23(29)16-25(27)32/h17-18,20-26,31-33H,5,8-16H2,1-4,6-7H3/t18-,20?,21+,22-,23+,24+,25-,26-,29-,30-/m1/s1.
What are the key properties of (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol?
(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol has a molecular weight of 458.73 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol is sourced from PubChem (CID 52931400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).