(3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol

C29H50O2 — CID 67856977

IUPAC(3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)C[C@@H](O)[C@@]32C)C1
InChIInChI=1S/C29H50O2/c1-19(2)9-8-10-20(3)25-18-26(30)29(6)24-12-11-21-17-22(31-7)13-15-27(21,4)23(24)14-16-28(25,29)5/h12,19-23,25-26,30H,8-11,13-18H2,1-7H3/t20-,21+,22+,23+,25-,26-,27+,28-,29-/m1/s1
InChIKeyCPFQTKVCVOLITE-OPURCUKASA-N
MW430.72 g/mol
LogP7.40
Rot. Bonds6

About (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol

(3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol (PubChem CID 67856977) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol.

Molecular Properties

Compound Name(3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol
PubChem CID67856977
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)C[C@@H](O)[C@@]32C)C1
InChIInChI=1S/C29H50O2/c1-19(2)9-8-10-20(3)25-18-26(30)29(6)24-12-11-21-17-22(31-7)13-15-27(21,4)23(24)14-16-28(25,29)5/h12,19-23,25-26,30H,8-11,13-18H2,1-7H3/t20-,21+,22+,23+,25-,26-,27+,28-,29-/m1/s1
InChIKeyCPFQTKVCVOLITE-OPURCUKASA-N
XLogP7.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol with MolForge

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Related Compounds

[(3S,5S,9R,10S,13R,14R,15R,17R)-14-ethyl-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 70582961
(3S,5R,9R,10R,13R,14R,15S,17R)-15-fluoro-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15480065
[(3S,9R,10R,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 67924621
(3S,5S,9R,10S,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
CID 57028894
10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163018825
[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031064
methyl (3S,5R,9R,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 14889276
[(3S,5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14035700
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240
17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 74052191
(5S,9R,10S,13R,14S,15R,17R)-15-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22811045
[10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 85284700

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol?
The IUPAC name of (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol (CID 67856977) is (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol.
What is the SMILES notation for (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol?
The canonical SMILES for (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol is CO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)C[C@@H](O)[C@@]32C)C1.
What is the InChIKey of (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol?
The InChIKey is CPFQTKVCVOLITE-OPURCUKASA-N. The full InChI is InChI=1S/C29H50O2/c1-19(2)9-8-10-20(3)25-18-26(30)29(6)24-12-11-21-17-22(31-7)13-15-27(21,4)23(24)14-16-28(25,29)5/h12,19-23,25-26,30H,8-11,13-18H2,1-7H3/t20-,21+,22+,23+,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol?
(3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol has a molecular weight of 430.72 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol is sourced from PubChem (CID 67856977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).