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

C28H48O2 — CID 172575127

IUPAC(6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC([C@H](C)CCCC(C)(C)O)[C@@]4(C)CCC32)C1
InChIInChI=1S/C28H48O2/c1-19(8-7-15-26(2,3)29)23-11-12-24-22-10-9-20-18-21(30-6)13-16-27(20,4)25(22)14-17-28(23,24)5/h9,19,21-25,29H,7-8,10-18H2,1-6H3/t19-,21+,22+,23?,24?,25?,27+,28-/m1/s1
InChIKeyICKQMIJINGRWRF-HFKRSZPOSA-N
MW416.69 g/mol
LogP7.16
Rot. Bonds6

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

(6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol (PubChem CID 172575127) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
PubChem CID172575127
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC([C@H](C)CCCC(C)(C)O)[C@@]4(C)CCC32)C1
InChIInChI=1S/C28H48O2/c1-19(8-7-15-26(2,3)29)23-11-12-24-22-10-9-20-18-21(30-6)13-16-27(20,4)25(22)14-17-28(23,24)5/h9,19,21-25,29H,7-8,10-18H2,1-6H3/t19-,21+,22+,23?,24?,25?,27+,28-/m1/s1
InChIKeyICKQMIJINGRWRF-HFKRSZPOSA-N
XLogP7.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol
CID 145230710
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 175310461
[(3S,9S,10R,13R,14S,17R)-17-[(2R)-6-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-yl]oxymethyl dihydrogen phosphate
CID 155089173
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-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-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide
CID 157374627
(5R)-2-methyl-5-[(3S,10R,13R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-ol
CID 144728592
(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
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-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-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155089156
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 129107367
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 174294068
(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028670

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol (CID 172575127) is (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol is CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC([C@H](C)CCCC(C)(C)O)[C@@]4(C)CCC32)C1.
What is the InChIKey of (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?
The InChIKey is ICKQMIJINGRWRF-HFKRSZPOSA-N. The full InChI is InChI=1S/C28H48O2/c1-19(8-7-15-26(2,3)29)23-11-12-24-22-10-9-20-18-21(30-6)13-16-27(20,4)25(22)14-17-28(23,24)5/h9,19,21-25,29H,7-8,10-18H2,1-6H3/t19-,21+,22+,23?,24?,25?,27+,28-/m1/s1.
What are the key properties of (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?
(6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol has a molecular weight of 416.69 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3S,8S,10R,13R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 172575127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).