(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C24H36 — CID 59760991

IUPAC(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H](C5(C)CC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C24H36/c1-16-9-11-23(3)17(15-16)5-6-18-19-7-8-21(22(2)13-14-22)24(19,4)12-10-20(18)23/h5-6,16,19-21H,7-15H2,1-4H3/t16-,19-,20-,21+,23-,24-/m0/s1
InChIKeyDWRZWABNLADZSO-QCILMINVSA-N
MW324.55 g/mol
LogP6.92
Rot. Bonds1

About (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 59760991) has the molecular formula C24H36 and a molecular weight of 324.55 g/mol. Its IUPAC name is (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID59760991
Molecular FormulaC24H36
Molecular Weight324.55 g/mol
Exact Mass324.28
IUPAC Name(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H](C5(C)CC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C24H36/c1-16-9-11-23(3)17(15-16)5-6-18-19-7-8-21(22(2)13-14-22)24(19,4)12-10-20(18)23/h5-6,16,19-21H,7-15H2,1-4H3/t16-,19-,20-,21+,23-,24-/m0/s1
InChIKeyDWRZWABNLADZSO-QCILMINVSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

17-[(E)-5,6-dimethylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 20763018
(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol
CID 143725626
(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
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 71585147
(3S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67202615
1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 69038825
(3S,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000930
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70544775
(9R,10R,13R,14R,17S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000927
17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-3-propan-2-yl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 142350114

Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 59760991) is (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is C[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H](C5(C)CC5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is DWRZWABNLADZSO-QCILMINVSA-N. The full InChI is InChI=1S/C24H36/c1-16-9-11-23(3)17(15-16)5-6-18-19-7-8-21(22(2)13-14-22)24(19,4)12-10-20(18)23/h5-6,16,19-21H,7-15H2,1-4H3/t16-,19-,20-,21+,23-,24-/m0/s1.
What are the key properties of (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 324.55 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 59760991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).