[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C33H50O7 — CID 169089642

IUPAC[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)OC(C)=O)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O
InChIInChI=1S/C33H50O7/c1-19(10-9-15-31(5,6)40-22(4)36)23-11-12-24-29-25(13-16-32(23,24)7)33(8)17-14-28(38-20(2)34)30(39-21(3)35)26(33)18-27(29)37/h18-19,23-25,28-30H,9-17H2,1-8H3/t19-,23-,24+,25+,28+,29+,30-,32-,33-/m1/s1
InChIKeyDBYOGRRYNCYDTB-MSJZNKDLSA-N
MW558.76 g/mol
LogP6.37
Rot. Bonds8

About [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 169089642) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID169089642
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Name[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)OC(C)=O)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O
InChIInChI=1S/C33H50O7/c1-19(10-9-15-31(5,6)40-22(4)36)23-11-12-24-29-25(13-16-32(23,24)7)33(8)17-14-28(38-20(2)34)30(39-21(3)35)26(33)18-27(29)37/h18-19,23-25,28-30H,9-17H2,1-8H3/t19-,23-,24+,25+,28+,29+,30-,32-,33-/m1/s1
InChIKeyDBYOGRRYNCYDTB-MSJZNKDLSA-N
XLogP6.37
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

[(3R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124906072
(4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 175448766
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 161062853
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 54433153
methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23250093
3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23063843
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11224860
[17-(5-acetyloxy-6-methylheptan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 4145844
(3R,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 175448755
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 45044363
[(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 71748929
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 11945058

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 169089642) is [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)OC(C)=O)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is DBYOGRRYNCYDTB-MSJZNKDLSA-N. The full InChI is InChI=1S/C33H50O7/c1-19(10-9-15-31(5,6)40-22(4)36)23-11-12-24-29-25(13-16-32(23,24)7)33(8)17-14-28(38-20(2)34)30(39-21(3)35)26(33)18-27(29)37/h18-19,23-25,28-30H,9-17H2,1-8H3/t19-,23-,24+,25+,28+,29+,30-,32-,33-/m1/s1.
What are the key properties of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 558.76 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 169089642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).