(2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

C30H44O5 — CID 52931548

IUPAC(2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILESCC(=O)OC[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC[C@H](C)C(=O)O)[C@@]12C
InChIInChI=1S/C30H44O5/c1-18(7-6-8-19(2)28(33)34)25-11-12-26-24-10-9-21-15-23(32)13-14-29(21,4)27(24)16-22(30(25,26)5)17-35-20(3)31/h13-15,18-19,22,24-27H,6-12,16-17H2,1-5H3,(H,33,34)/t18-,19+,22+,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyHTRZGRPKCAYFKM-IDLGMLDDSA-N
MW484.68 g/mol
LogP6.23
Rot. Bonds8

About (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

(2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (PubChem CID 52931548) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.

Molecular Properties

Compound Name(2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
PubChem CID52931548
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILESCC(=O)OC[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC[C@H](C)C(=O)O)[C@@]12C
InChIInChI=1S/C30H44O5/c1-18(7-6-8-19(2)28(33)34)25-11-12-26-24-10-9-21-15-23(32)13-14-29(21,4)27(24)16-22(30(25,26)5)17-35-20(3)31/h13-15,18-19,22,24-27H,6-12,16-17H2,1-5H3,(H,33,34)/t18-,19+,22+,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyHTRZGRPKCAYFKM-IDLGMLDDSA-N
XLogP6.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid with MolForge

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Related Compounds

(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(10R,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162385960
(4S)-3-hydroxy-4-[(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 24938794
[(2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
CID 171118706
(8R,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57320392
(8R,9S,10R,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 52931328
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70500633
[(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] 2-chloroacetate
CID 57029074
17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143742233
[(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R,4S,5S)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 53355240
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
CID 22213537

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The IUPAC name of (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (CID 52931548) is (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.
What is the SMILES notation for (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The canonical SMILES for (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is CC(=O)OC[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC[C@H](C)C(=O)O)[C@@]12C.
What is the InChIKey of (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The InChIKey is HTRZGRPKCAYFKM-IDLGMLDDSA-N. The full InChI is InChI=1S/C30H44O5/c1-18(7-6-8-19(2)28(33)34)25-11-12-26-24-10-9-21-15-23(32)13-14-29(21,4)27(24)16-22(30(25,26)5)17-35-20(3)31/h13-15,18-19,22,24-27H,6-12,16-17H2,1-5H3,(H,33,34)/t18-,19+,22+,24+,25-,26+,27+,29+,30-/m1/s1.
What are the key properties of (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
(2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid has a molecular weight of 484.68 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is sourced from PubChem (CID 52931548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).