(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H48O3 — CID 90375308

IUPAC(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC(C)(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O3/c1-18(7-12-25(30)26(2,3)31-6)22-10-11-23-21-9-8-19-17-20(29)13-15-27(19,4)24(21)14-16-28(22,23)5/h8,18,20-25,29-30H,7,9-17H2,1-6H3/t18-,20?,21+,22-,23+,24+,25?,27+,28-/m1/s1
InChIKeyQWLUOXHULBVDKE-VMVJMPLZSA-N
MW432.69 g/mol
LogP6.13
Rot. Bonds6

About (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 90375308) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID90375308
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC(C)(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O3/c1-18(7-12-25(30)26(2,3)31-6)22-10-11-23-21-9-8-19-17-20(29)13-15-27(19,4)24(21)14-16-28(22,23)5/h8,18,20-25,29-30H,7,9-17H2,1-6H3/t18-,20?,21+,22-,23+,24+,25?,27+,28-/m1/s1
InChIKeyQWLUOXHULBVDKE-VMVJMPLZSA-N
XLogP6.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-tert-butyl-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139376822
ethane;17-(5-hydroxyhexan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939384
17-(5-hydroxyoct-7-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 123915535
(10R,13R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155573646
(3S,10R,13R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118082139
(3S,10R,13R,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 16759975
(3S,10R,13R,17R)-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 137455376
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227
(10R,13R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58691107
(3S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163959849
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424994
(3S,8R,9R,10R,13S,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163015457

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 90375308) is (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is COC(C)(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QWLUOXHULBVDKE-VMVJMPLZSA-N. The full InChI is InChI=1S/C28H48O3/c1-18(7-12-25(30)26(2,3)31-6)22-10-11-23-21-9-8-19-17-20(29)13-15-27(19,4)24(21)14-16-28(22,23)5/h8,18,20-25,29-30H,7,9-17H2,1-6H3/t18-,20?,21+,22-,23+,24+,25?,27+,28-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 432.69 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 90375308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).