(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C28H44O2 — CID 57032463

IUPAC(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)=CCO[C@@H](C)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H44O2/c1-18(2)14-17-30-19(3)21-9-10-22-20-8-11-24-26(4,5)25(29)13-16-28(24,7)23(20)12-15-27(21,22)6/h8,11,14,19,21,23-25,29H,9-10,12-13,15-17H2,1-7H3/t19-,21+,23-,24-,25-,27+,28+/m0/s1
InChIKeyWIJWCGZSUHVSEI-CXOWISSASA-N
MW412.66 g/mol
LogP6.85
Rot. Bonds4

About (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 57032463) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID57032463
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)=CCO[C@@H](C)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H44O2/c1-18(2)14-17-30-19(3)21-9-10-22-20-8-11-24-26(4,5)25(29)13-16-28(24,7)23(20)12-15-27(21,22)6/h8,11,14,19,21,23-25,29H,9-10,12-13,15-17H2,1-7H3/t19-,21+,23-,24-,25-,27+,28+/m0/s1
InChIKeyWIJWCGZSUHVSEI-CXOWISSASA-N
XLogP6.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1R)-1-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70169201
1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 132961519
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 165159901
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 74052347
(10S,13R,17S)-17-[(1S)-1-(3,4-dimethylpent-2-enoxy)ethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70310239
(5R,10S,13R,14R,17R)-4,4,10,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 131849738
1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
CID 88826033
(3S,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162900894
(3S,9R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325861
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931302
(1R,3aR,9aS,11aR)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,5a,7,8,9,10,11-decahydronaphtho[1,2-g][1]benzofuran-7-ol
CID 67827150
(3S,7R,10S,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 23427233

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 57032463) is (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC(C)=CCO[C@@H](C)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is WIJWCGZSUHVSEI-CXOWISSASA-N. The full InChI is InChI=1S/C28H44O2/c1-18(2)14-17-30-19(3)21-9-10-22-20-8-11-24-26(4,5)25(29)13-16-28(24,7)23(20)12-15-27(21,22)6/h8,11,14,19,21,23-25,29H,9-10,12-13,15-17H2,1-7H3/t19-,21+,23-,24-,25-,27+,28+/m0/s1.
What are the key properties of (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 412.66 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R,10R,13R,17S)-4,4,10,13-tetramethyl-17-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57032463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).