[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H46O5 — CID 15485581

IUPAC[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(O)C(=O)C=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C29H46O5/c1-17(2)8-7-9-18(3)21-10-11-22-20-14-26(32)29(33)16-25(34-19(4)30)24(31)15-28(29,6)23(20)12-13-27(21,22)5/h14,17-18,21-25,31,33H,7-13,15-16H2,1-6H3/t18-,21-,22+,23+,24+,25-,27-,28-,29+/m1/s1
InChIKeyOSYXPCJICBLRHG-PWNWBNLMSA-N
MW474.68 g/mol
LogP5.22
Rot. Bonds6

About [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 15485581) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID15485581
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(O)C(=O)C=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C29H46O5/c1-17(2)8-7-9-18(3)21-10-11-22-20-14-26(32)29(33)16-25(34-19(4)30)24(31)15-28(29,6)23(20)12-13-27(21,22)5/h14,17-18,21-25,31,33H,7-13,15-16H2,1-6H3/t18-,21-,22+,23+,24+,25-,27-,28-,29+/m1/s1
InChIKeyOSYXPCJICBLRHG-PWNWBNLMSA-N
XLogP5.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554
(3S,5S,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 22212667
[(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-11-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12041125
[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
CID 91703478
[(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 23255896
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
[(2R,3R,5R,6R,9R,10S,11R,13R,14R,17R)-2,3,5,6,9-pentahydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162919936
[(3S,4S,5S,6R,8S,9S,10R,13R,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54578329
[(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 71576138
[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate
CID 67609595

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 15485581) is [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1C[C@]2(O)C(=O)C=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O.
What is the InChIKey of [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OSYXPCJICBLRHG-PWNWBNLMSA-N. The full InChI is InChI=1S/C29H46O5/c1-17(2)8-7-9-18(3)21-10-11-22-20-14-26(32)29(33)16-25(34-19(4)30)24(31)15-28(29,6)23(20)12-13-27(21,22)5/h14,17-18,21-25,31,33H,7-13,15-16H2,1-6H3/t18-,21-,22+,23+,24+,25-,27-,28-,29+/m1/s1.
What are the key properties of [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 474.68 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 15485581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).