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

C29H48O3 — CID 68990111

IUPAC[(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@](C)(O)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H48O3/c1-19(2)8-7-15-29(6,31)26-12-11-24-23-10-9-21-18-22(32-20(3)30)13-16-27(21,4)25(23)14-17-28(24,26)5/h13,19,21,23-26,31H,7-12,14-18H2,1-6H3/t21?,23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyRTZXEPSLSOSIBP-YWMJXWBESA-N
MW444.70 g/mol
LogP7.28
Rot. Bonds6

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

[(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 68990111) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID68990111
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name[(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@](C)(O)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H48O3/c1-19(2)8-7-15-29(6,31)26-12-11-24-23-10-9-21-18-22(32-20(3)30)13-16-27(21,4)25(23)14-17-28(24,26)5/h13,19,21,23-26,31H,7-12,14-18H2,1-6H3/t21?,23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyRTZXEPSLSOSIBP-YWMJXWBESA-N
XLogP7.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3S,8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101410413
tert-butyl-[[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10529413
(5S,8S,9R,10S,13R,14R,17S)-3-(3,3-dimethylbut-1-ynyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124914321
(5R,8R,9S,10S,13R,14S,17R)-3-(3,3-dimethylbut-1-ynyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99566064
(5S,8S,9R,10S,13S,14R,17S)-3-(3,3-dimethylbut-1-ynyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124914323
(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid
CID 99566123
(2R)-2-[(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoate
CID 11867625
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68548286
2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 57199155
(8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-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 102519524
(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171118637
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71391382

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 68990111) is [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@](C)(O)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is RTZXEPSLSOSIBP-YWMJXWBESA-N. The full InChI is InChI=1S/C29H48O3/c1-19(2)8-7-15-29(6,31)26-12-11-24-23-10-9-21-18-22(32-20(3)30)13-16-27(21,4)25(23)14-17-28(24,26)5/h13,19,21,23-26,31H,7-12,14-18H2,1-6H3/t21?,23-,24-,25-,26-,27-,28-,29+/m0/s1.
What are the key properties of [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 444.70 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 68990111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).