(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one

C29H48O2 — CID 46238290

IUPAC(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
SMILESCC(=O)C1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C29H48O2/c1-18(2)9-7-10-19(3)23-12-13-24-22-17-21(20(4)30)27-26(31)11-8-15-29(27,6)25(22)14-16-28(23,24)5/h18-19,21-25,27H,7-17H2,1-6H3/t19-,21?,22+,23-,24+,25+,27+,28-,29-/m1/s1
InChIKeyVFTSENAKNPNYLE-OOKFKAIXSA-N
MW428.70 g/mol
LogP7.49
Rot. Bonds6

About (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one

(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one (PubChem CID 46238290) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one.

Molecular Properties

Compound Name(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
PubChem CID46238290
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
SMILESCC(=O)C1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C29H48O2/c1-18(2)9-7-10-19(3)23-12-13-24-22-17-21(20(4)30)27-26(31)11-8-15-29(27,6)25(22)14-16-28(23,24)5/h18-19,21-25,27H,7-17H2,1-6H3/t19-,21?,22+,23-,24+,25+,27+,28-,29-/m1/s1
InChIKeyVFTSENAKNPNYLE-OOKFKAIXSA-N
XLogP7.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one with MolForge

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Related Compounds

[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 3903702
N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
CID 11877545
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 558099
(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021
(3R,5S,8S,9S,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124915891
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one?
The IUPAC name of (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one (CID 46238290) is (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one.
What is the SMILES notation for (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one?
The canonical SMILES for (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one is CC(=O)C1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CCCC(=O)[C@H]12.
What is the InChIKey of (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one?
The InChIKey is VFTSENAKNPNYLE-OOKFKAIXSA-N. The full InChI is InChI=1S/C29H48O2/c1-18(2)9-7-10-19(3)23-12-13-24-22-17-21(20(4)30)27-26(31)11-8-15-29(27,6)25(22)14-16-28(23,24)5/h18-19,21-25,27H,7-17H2,1-6H3/t19-,21?,22+,23-,24+,25+,27+,28-,29-/m1/s1.
What are the key properties of (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one?
(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one has a molecular weight of 428.70 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one is sourced from PubChem (CID 46238290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).