[(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

C29H46O4 — CID 141000590

IUPAC[(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C2=C(CCC3CCC(O)C[C@]23C)[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@]21C
InChIInChI=1S/C29H46O4/c1-17(2)8-7-9-18(3)23-14-15-24-22-13-11-20-10-12-21(31)16-28(20,5)25(22)26(32)27(29(23,24)6)33-19(4)30/h17-18,20-21,23-24,27,31H,7-16H2,1-6H3/t18-,20?,21?,23-,24+,27+,28+,29-/m1/s1
InChIKeyKQBANMCRCGEPMA-PYBLJMRSSA-N
MW458.68 g/mol
LogP6.25
Rot. Bonds6

About [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

[(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 141000590) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

Compound Name[(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID141000590
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name[(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C2=C(CCC3CCC(O)C[C@]23C)[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@]21C
InChIInChI=1S/C29H46O4/c1-17(2)8-7-9-18(3)23-14-15-24-22-13-11-20-10-12-21(31)16-28(20,5)25(22)26(32)27(29(23,24)6)33-19(4)30/h17-18,20-21,23-24,27,31H,7-16H2,1-6H3/t18-,20?,21?,23-,24+,27+,28+,29-/m1/s1
InChIKeyKQBANMCRCGEPMA-PYBLJMRSSA-N
XLogP6.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate with MolForge

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Related Compounds

[(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163086018
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 70292293
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 140976834
[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 57145395
[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 14675978
[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 540618
[(2R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 125028769
[(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
[(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
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836

Frequently Asked Questions

What is the IUPAC name of [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The IUPAC name of [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (CID 141000590) is [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.
What is the SMILES notation for [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The canonical SMILES for [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is CC(=O)O[C@H]1C(=O)C2=C(CCC3CCC(O)C[C@]23C)[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@]21C.
What is the InChIKey of [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
The InChIKey is KQBANMCRCGEPMA-PYBLJMRSSA-N. The full InChI is InChI=1S/C29H46O4/c1-17(2)8-7-9-18(3)23-14-15-24-22-13-11-20-10-12-21(31)16-28(20,5)25(22)26(32)27(29(23,24)6)33-19(4)30/h17-18,20-21,23-24,27,31H,7-16H2,1-6H3/t18-,20?,21?,23-,24+,27+,28+,29-/m1/s1.
What are the key properties of [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?
[(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 458.68 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 141000590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).