[(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate

C29H50O3 — CID 22296699

IUPAC[(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(CO)C1
InChIInChI=1S/C29H50O3/c1-19(2)7-6-8-20(3)25-13-14-26-24-12-10-22-9-11-23(32-21(4)31)17-29(22,18-30)27(24)15-16-28(25,26)5/h19-20,22-27,30H,6-18H2,1-5H3/t20-,22-,23+,24+,25-,26+,27+,28-,29-/m1/s1
InChIKeyQCHLNDJQZZDVLC-FJRKYHHQSA-N
MW446.72 g/mol
LogP7.01
Rot. Bonds7

About [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate

[(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate (PubChem CID 22296699) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate
PubChem CID22296699
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name[(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(CO)C1
InChIInChI=1S/C29H50O3/c1-19(2)7-6-8-20(3)25-13-14-26-24-12-10-22-9-11-23(32-21(4)31)17-29(22,18-30)27(24)15-16-28(25,26)5/h19-20,22-27,30H,6-18H2,1-5H3/t20-,22-,23+,24+,25-,26+,27+,28-,29-/m1/s1
InChIKeyQCHLNDJQZZDVLC-FJRKYHHQSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate with MolForge

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Related Compounds

10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 71436665
[(2R,3S,5S,8R,9R,10S,13S,14R,17R)-2-acetyloxy-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-3-yl] acetate
CID 125035313
[(3R,4S,5R)-4-acetyloxy-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-3-yl] acetate
CID 45044282
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(2R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 125028769
[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 540618
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239
[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-3-yl] carbamate
CID 77498179
[(3S,5S)-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-3-yl] 2-methylpropanoate
CID 174031130
[(1S,2S,4R,6R,8S,11R,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 52941540
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate?
The IUPAC name of [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate (CID 22296699) is [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate.
What is the SMILES notation for [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate?
The canonical SMILES for [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate is CC(=O)O[C@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(CO)C1.
What is the InChIKey of [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate?
The InChIKey is QCHLNDJQZZDVLC-FJRKYHHQSA-N. The full InChI is InChI=1S/C29H50O3/c1-19(2)7-6-8-20(3)25-13-14-26-24-12-10-22-9-11-23(32-21(4)31)17-29(22,18-30)27(24)15-16-28(25,26)5/h19-20,22-27,30H,6-18H2,1-5H3/t20-,22-,23+,24+,25-,26+,27+,28-,29-/m1/s1.
What are the key properties of [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate?
[(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate has a molecular weight of 446.72 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,8S,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-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-2-yl] acetate is sourced from PubChem (CID 22296699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).