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

C28H48O — CID 141300167

IUPAC(2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol
SMILESC[C@H](CC[C@H](C)[C@@H](C)CO)[C@H]1CC[C@H]2C3=CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h12,19-22,24-26,29H,6-11,13-18H2,1-5H3/t19-,20+,21-,22?,24+,25-,26-,27-,28+/m0/s1
InChIKeyNMPZSZJYTVMZDI-CJAXFHOISA-N
MW400.69 g/mol
LogP7.64
Rot. Bonds6

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

(2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol (PubChem CID 141300167) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol.

Molecular Properties

Compound Name(2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol
PubChem CID141300167
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name(2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol
SMILESC[C@H](CC[C@H](C)[C@@H](C)CO)[C@H]1CC[C@H]2C3=CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h12,19-22,24-26,29H,6-11,13-18H2,1-5H3/t19-,20+,21-,22?,24+,25-,26-,27-,28+/m0/s1
InChIKeyNMPZSZJYTVMZDI-CJAXFHOISA-N
XLogP7.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptan-1-ol;6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-1-ol
CID 174901346
(9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 56611434
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(3S,10S,13R)-17-[(2R)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169180151
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 25172415
(3aS,3bS,5aR,6R,8aR,10aS)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
CID 93232982
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
(9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 141108940
17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143437932
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,7-dimethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101293622

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol?
The IUPAC name of (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol (CID 141300167) is (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol.
What is the SMILES notation for (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol?
The canonical SMILES for (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol is C[C@H](CC[C@H](C)[C@@H](C)CO)[C@H]1CC[C@H]2C3=CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol?
The InChIKey is NMPZSZJYTVMZDI-CJAXFHOISA-N. The full InChI is InChI=1S/C28H48O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h12,19-22,24-26,29H,6-11,13-18H2,1-5H3/t19-,20+,21-,22?,24+,25-,26-,27-,28+/m0/s1.
What are the key properties of (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol?
(2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol has a molecular weight of 400.69 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol is sourced from PubChem (CID 141300167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).