[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H54O3 — CID 101239055

IUPAC[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H54O3/c1-20(2)11-10-12-21(3)28-23-13-14-26-30(7)17-16-27(35-22(4)33)29(5,6)25(30)15-18-31(26,8)32(23,9)19-24(28)34/h11,21,23-28,34H,10,12-19H2,1-9H3/t21-,23-,24+,25+,26-,27+,28-,30+,31-,32-/m1/s1
InChIKeyLYUHVJBUVDOBRE-VIUZSTELSA-N
MW486.78 g/mol
LogP7.96
Rot. Bonds5

About [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 101239055) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID101239055
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Name[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H54O3/c1-20(2)11-10-12-21(3)28-23-13-14-26-30(7)17-16-27(35-22(4)33)29(5,6)25(30)15-18-31(26,8)32(23,9)19-24(28)34/h11,21,23-28,34H,10,12-19H2,1-9H3/t21-,23-,24+,25+,26-,27+,28-,30+,31-,32-/m1/s1
InChIKeyLYUHVJBUVDOBRE-VIUZSTELSA-N
XLogP7.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
[(8R)-7,7,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 6427334
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083
[(3aS,5aR,7aR,9S,11aR,11bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 88915573
(E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-acetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 6479439
[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162969350
[(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668425
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14081289
[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
[(5aR,7aR,9R)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 25199883
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
[(1R,3aR,5aR,5bR,9S,11aR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 73440799

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 101239055) is [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LYUHVJBUVDOBRE-VIUZSTELSA-N. The full InChI is InChI=1S/C32H54O3/c1-20(2)11-10-12-21(3)28-23-13-14-26-30(7)17-16-27(35-22(4)33)29(5,6)25(30)15-18-31(26,8)32(23,9)19-24(28)34/h11,21,23-28,34H,10,12-19H2,1-9H3/t21-,23-,24+,25+,26-,27+,28-,30+,31-,32-/m1/s1.
What are the key properties of [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 486.78 g/mol, XLogP of 7.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 101239055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).