(10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C32H54 — CID 158541138

IUPAC(10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3=CC=C4CC(CC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H54/c1-22(2)10-9-11-23(3)27-14-15-28-26-13-12-25-20-24(21-30(4,5)6)16-18-31(25,7)29(26)17-19-32(27,28)8/h12-13,22-24,27-29H,9-11,14-21H2,1-8H3/t23-,24?,27-,28?,29?,31+,32-/m1/s1
InChIKeyRJDUPAVCFGCVTP-XAMRXBDBSA-N
MW438.78 g/mol
LogP10.00
Rot. Bonds6

About (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 158541138) has the molecular formula C32H54 and a molecular weight of 438.78 g/mol. Its IUPAC name is (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID158541138
Molecular FormulaC32H54
Molecular Weight438.78 g/mol
Exact Mass438.42
IUPAC Name(10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3=CC=C4CC(CC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H54/c1-22(2)10-9-11-23(3)27-14-15-28-26-13-12-25-20-24(21-30(4,5)6)16-18-31(25,7)29(26)17-19-32(27,28)8/h12-13,22-24,27-29H,9-11,14-21H2,1-8H3/t23-,24?,27-,28?,29?,31+,32-/m1/s1
InChIKeyRJDUPAVCFGCVTP-XAMRXBDBSA-N
XLogP10.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
(9S,10R,13R,14R,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54362914
(3R,9S,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 125031303
(3S,9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67609961
(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125034416
(3S,9S,10R,13R,14R,17R)-17-[(2R)-6,7-dimethyloctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176870493
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325755
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 175688595
(2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol
CID 154089397
(6R)-6-[(9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 70632118
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-4-methylpentan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54331810

Frequently Asked Questions

What is the IUPAC name of (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 158541138) is (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@H]1CCC2C3=CC=C4CC(CC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RJDUPAVCFGCVTP-XAMRXBDBSA-N. The full InChI is InChI=1S/C32H54/c1-22(2)10-9-11-23(3)27-14-15-28-26-13-12-25-20-24(21-30(4,5)6)16-18-31(25,7)29(26)17-19-32(27,28)8/h12-13,22-24,27-29H,9-11,14-21H2,1-8H3/t23-,24?,27-,28?,29?,31+,32-/m1/s1.
What are the key properties of (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 438.78 g/mol, XLogP of 10.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R,17R)-3-(2,2-dimethylpropyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 158541138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).