[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C21H30O5 — CID 123656067

IUPAC[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C(=O)CC2C3C(O)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H30O5/c1-11(22)26-19-17(25)10-15-18-14(5-7-21(15,19)3)20(2)6-4-13(23)8-12(20)9-16(18)24/h12,14-16,18-19,24H,4-10H2,1-3H3/t12-,14?,15?,16?,18?,19?,20+,21+/m1/s1
InChIKeyILPHSHOCFUMFPX-YIXBEJJWSA-N
MW362.47 g/mol
LogP2.68
Rot. Bonds1

About [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 123656067) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID123656067
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C(=O)CC2C3C(O)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H30O5/c1-11(22)26-19-17(25)10-15-18-14(5-7-21(15,19)3)20(2)6-4-13(23)8-12(20)9-16(18)24/h12,14-16,18-19,24H,4-10H2,1-3H3/t12-,14?,15?,16?,18?,19?,20+,21+/m1/s1
InChIKeyILPHSHOCFUMFPX-YIXBEJJWSA-N
XLogP2.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(5R,7R,8S,9S,10R,13S,14R,17R)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124916728
[(3S,5R,10S,13S,16R,17S)-7,17-dihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 159716344
(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141303112
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
[(3S,5S,8S,9R,10R,13R,14R,17S)-3,10,13-trimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580236
(5S,7R,8R,9S,10R,13R,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11868176
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 118580426
(5S,8R,9S,10S,13S,14S,17R)-17-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 10664339
(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 20848987
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059

Frequently Asked Questions

What is the IUPAC name of [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 123656067) is [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1C(=O)CC2C3C(O)C[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is ILPHSHOCFUMFPX-YIXBEJJWSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(22)26-19-17(25)10-15-18-14(5-7-21(15,19)3)20(2)6-4-13(23)8-12(20)9-16(18)24/h12,14-16,18-19,24H,4-10H2,1-3H3/t12-,14?,15?,16?,18?,19?,20+,21+/m1/s1.
What are the key properties of [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 362.47 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 123656067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).