[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C32H50O4 — CID 125032223

IUPAC[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(OC(C)=O)C1
InChIInChI=1S/C32H50O4/c1-20(2)21(3)9-10-22(4)27-11-12-28-26-14-18-32(36-24(6)34)19-25(35-23(5)33)13-17-31(32,8)29(26)15-16-30(27,28)7/h9-10,14,20-22,25,27-29H,11-13,15-19H2,1-8H3/b10-9+/t21-,22+,25+,27+,28-,29+,30-,31+,32+/m0/s1
InChIKeyVYERIIQUXVESKN-PKRHAMGGSA-N
MW498.75 g/mol
LogP7.67
Rot. Bonds6

About [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125032223) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125032223
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(OC(C)=O)C1
InChIInChI=1S/C32H50O4/c1-20(2)21(3)9-10-22(4)27-11-12-28-26-14-18-32(36-24(6)34)19-25(35-23(5)33)13-17-31(32,8)29(26)15-16-30(27,28)7/h9-10,14,20-22,25,27-29H,11-13,15-19H2,1-8H3/b10-9+/t21-,22+,25+,27+,28-,29+,30-,31+,32+/m0/s1
InChIKeyVYERIIQUXVESKN-PKRHAMGGSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,5R,9R,10R,13S,14R,17S)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125032424
[(3R,5R,10R,13S,14S,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029472
[(3R,5R,9S,10R,11S,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031882
[(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044499
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
[(3R,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031680
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903
(3R,5R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 10574314
[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125036116
[17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate
CID 163065574
[(3S,9R,10R,13R,14R,17S)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-4,4,10,13-tetramethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51398192

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125032223) is [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(OC(C)=O)C1.
What is the InChIKey of [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is VYERIIQUXVESKN-PKRHAMGGSA-N. The full InChI is InChI=1S/C32H50O4/c1-20(2)21(3)9-10-22(4)27-11-12-28-26-14-18-32(36-24(6)34)19-25(35-23(5)33)13-17-31(32,8)29(26)15-16-30(27,28)7/h9-10,14,20-22,25,27-29H,11-13,15-19H2,1-8H3/b10-9+/t21-,22+,25+,27+,28-,29+,30-,31+,32+/m0/s1.
What are the key properties of [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 498.75 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125032223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).