[(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C32H52O5 — CID 10118664

IUPAC[(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](O)C(C)(C)[C@@H]1CCC1=C2CC[C@]2(C)[C@@H]([C@H](C)C(O)C/C=C(/C)CO)CC[C@@]12C
InChIInChI=1S/C32H52O5/c1-20(18-33)8-10-26(35)21(2)23-12-15-31(7)24-9-11-27-29(4,5)28(36)14-17-32(27,19-37-22(3)34)25(24)13-16-30(23,31)6/h8,21,23,26-28,33,35-36H,9-19H2,1-7H3/b20-8-/t21-,23+,26?,27-,28-,30+,31-,32-/m0/s1
InChIKeyUBOFIPWTXMSWDI-ISGKCMTKSA-N
MW516.76 g/mol
LogP5.97
Rot. Bonds7

About [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 10118664) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID10118664
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name[(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](O)C(C)(C)[C@@H]1CCC1=C2CC[C@]2(C)[C@@H]([C@H](C)C(O)C/C=C(/C)CO)CC[C@@]12C
InChIInChI=1S/C32H52O5/c1-20(18-33)8-10-26(35)21(2)23-12-15-31(7)24-9-11-27-29(4,5)28(36)14-17-32(27,19-37-22(3)34)25(24)13-16-30(23,31)6/h8,21,23,26-28,33,35-36H,9-19H2,1-7H3/b20-8-/t21-,23+,26?,27-,28-,30+,31-,32-/m0/s1
InChIKeyUBOFIPWTXMSWDI-ISGKCMTKSA-N
XLogP5.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 10118664) is [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H](O)C(C)(C)[C@@H]1CCC1=C2CC[C@]2(C)[C@@H]([C@H](C)C(O)C/C=C(/C)CO)CC[C@@]12C.
What is the InChIKey of [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is UBOFIPWTXMSWDI-ISGKCMTKSA-N. The full InChI is InChI=1S/C32H52O5/c1-20(18-33)8-10-26(35)21(2)23-12-15-31(7)24-9-11-27-29(4,5)28(36)14-17-32(27,19-37-22(3)34)25(24)13-16-30(23,31)6/h8,21,23,26-28,33,35-36H,9-19H2,1-7H3/b20-8-/t21-,23+,26?,27-,28-,30+,31-,32-/m0/s1.
What are the key properties of [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 516.76 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10R,13R,14R,17R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 10118664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).