(10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one

C28H40O — CID 20847595

IUPAC(10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C=C3
InChIInChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,13,15,17-20,24-25H,7-8,11-12,14,16H2,1-6H3/t19-,20+,24+,25-,27-,28+/m0/s1
InChIKeyICJGXFOUVNOUFC-YWZDQHIKSA-N
MW392.63 g/mol
LogP7.46
Rot. Bonds5

About (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one

(10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 20847595) has the molecular formula C28H40O and a molecular weight of 392.63 g/mol. Its IUPAC name is (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID20847595
Molecular FormulaC28H40O
Molecular Weight392.63 g/mol
Exact Mass392.31
IUPAC Name(10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C=C3
InChIInChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,13,15,17-20,24-25H,7-8,11-12,14,16H2,1-6H3/t19-,20+,24+,25-,27-,28+/m0/s1
InChIKeyICJGXFOUVNOUFC-YWZDQHIKSA-N
XLogP7.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163023067
(10R,13R,17R)-17-[(2S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171976634
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 98171680
(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene
CID 98516235
(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
[17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044456
(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-1,2,10,13-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91055726
(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10619946
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163028703
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 15542143

Frequently Asked Questions

What is the IUPAC name of (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one (CID 20847595) is (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one is CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C=C3.
What is the InChIKey of (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ICJGXFOUVNOUFC-YWZDQHIKSA-N. The full InChI is InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,13,15,17-20,24-25H,7-8,11-12,14,16H2,1-6H3/t19-,20+,24+,25-,27-,28+/m0/s1.
What are the key properties of (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
(10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 392.63 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 20847595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).