[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C32H50O4 — CID 125031547

IUPAC[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@H]4[C@H](C)CC[C@H](C)C(C)C)C3=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/h14-15,20-22,25,27-28H,9-13,16-19H2,1-8H3/t21-,22+,25+,27-,28-,30-,31+,32+/m0/s1
InChIKeyPAORNBYCIRYOGU-NTPHTVCSSA-N
MW498.75 g/mol
LogP7.81
Rot. Bonds7

About [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125031547) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125031547
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@H]4[C@H](C)CC[C@H](C)C(C)C)C3=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/h14-15,20-22,25,27-28H,9-13,16-19H2,1-8H3/t21-,22+,25+,27-,28-,30-,31+,32+/m0/s1
InChIKeyPAORNBYCIRYOGU-NTPHTVCSSA-N
XLogP7.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(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
carbon monoxide;[(10S,13R,14R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;iron
CID 135048047
[(3S,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15814174
[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 125029804
[(1S,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 45044819
[(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
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 125035378
17-(5,6-dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 74052201
methyl (4S)-4-[(3R,5R,10S,13R,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124924730
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
[(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10972937

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125031547) is [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1.
What is the InChIKey of [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PAORNBYCIRYOGU-NTPHTVCSSA-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/h14-15,20-22,25,27-28H,9-13,16-19H2,1-8H3/t21-,22+,25+,27-,28-,30-,31+,32+/m0/s1.
What are the key properties of [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 498.75 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125031547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).