(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid

C32H52O5 — CID 22296796

IUPAC(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
SMILESCC(=O)OC1CC[C@]2(C(=O)O)[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C32H52O5/c1-19(2)10-9-11-20(3)22-14-16-30(7)23-12-13-25-29(5,6)26(37-21(4)33)15-17-32(25,28(35)36)27(23)24(34)18-31(22,30)8/h19-20,22-23,25-27H,9-18H2,1-8H3,(H,35,36)/t20-,22-,23-,25+,26?,27-,30+,31-,32-/m1/s1
InChIKeyGCWNAMPWTCSYSM-MNDOWKAPSA-N
MW516.76 g/mol
LogP7.31
Rot. Bonds7

About (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid

(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid (PubChem CID 22296796) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid.

Molecular Properties

Compound Name(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
PubChem CID22296796
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
SMILESCC(=O)OC1CC[C@]2(C(=O)O)[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C32H52O5/c1-19(2)10-9-11-20(3)22-14-16-30(7)23-12-13-25-29(5,6)26(37-21(4)33)15-17-32(25,28(35)36)27(23)24(34)18-31(22,30)8/h19-20,22-23,25-27H,9-18H2,1-8H3,(H,35,36)/t20-,22-,23-,25+,26?,27-,30+,31-,32-/m1/s1
InChIKeyGCWNAMPWTCSYSM-MNDOWKAPSA-N
XLogP7.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid with MolForge

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Related Compounds

[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(3S,5R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23239871
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 91746005
[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 99575996
[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22296960
[9,17-dibromo-2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 4868298
[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22297013
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
[(1S,2S,5S,7S,9S,10R,11S,14R,15R,17S)-9-acetyloxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-yl] acetate
CID 102167095

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?
The IUPAC name of (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid (CID 22296796) is (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid.
What is the SMILES notation for (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?
The canonical SMILES for (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid is CC(=O)OC1CC[C@]2(C(=O)O)[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C.
What is the InChIKey of (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?
The InChIKey is GCWNAMPWTCSYSM-MNDOWKAPSA-N. The full InChI is InChI=1S/C32H52O5/c1-19(2)10-9-11-20(3)22-14-16-30(7)23-12-13-25-29(5,6)26(37-21(4)33)15-17-32(25,28(35)36)27(23)24(34)18-31(22,30)8/h19-20,22-23,25-27H,9-18H2,1-8H3,(H,35,36)/t20-,22-,23-,25+,26?,27-,30+,31-,32-/m1/s1.
What are the key properties of (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid?
(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid has a molecular weight of 516.76 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid is sourced from PubChem (CID 22296796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).