[(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate

C25H38O8 — CID 15166455

IUPAC[(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C[C@H](OC(=O)OC)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)O)CC[C@H]4[C@@H]3C=C[C@@]2(O)C1
InChIInChI=1S/C25H38O8/c1-14(26)17-6-7-18-16-8-11-25(29)13-15(32-21(27)30-4)12-20(33-22(28)31-5)24(25,3)19(16)9-10-23(17,18)2/h8,11,14-20,26,29H,6-7,9-10,12-13H2,1-5H3/t14?,15-,16-,17+,18-,19-,20-,23+,24-,25+/m0/s1
InChIKeyNDOXKJQIFXXPGS-BEOLJNCESA-N
MW466.57 g/mol
LogP3.83
Rot. Bonds3

About [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate

[(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate (PubChem CID 15166455) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate
PubChem CID15166455
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name[(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C[C@H](OC(=O)OC)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)O)CC[C@H]4[C@@H]3C=C[C@@]2(O)C1
InChIInChI=1S/C25H38O8/c1-14(26)17-6-7-18-16-8-11-25(29)13-15(32-21(27)30-4)12-20(33-22(28)31-5)24(25,3)19(16)9-10-23(17,18)2/h8,11,14-20,26,29H,6-7,9-10,12-13H2,1-5H3/t14?,15-,16-,17+,18-,19-,20-,23+,24-,25+/m0/s1
InChIKeyNDOXKJQIFXXPGS-BEOLJNCESA-N
XLogP3.83
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate with MolForge

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Related Compounds

[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate
CID 67852905
(1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol
CID 57085412
(1S,3R,5S,8S,9S,10S,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol
CID 70398156
[(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 67852959
[(8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-1-hydroxy-10,13-dimethyl-1-(methylcarbamoyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 57044326
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-(3-oxobutan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139699471
[(1S,9S,13S,14R,17S)-1,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 118912467
[(8S,9S,10S,13S,14S,17R)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N,N-dimethylcarbamate
CID 57139331
[(1S,3S,8S,9S,10R,13S,14S,17S)-17-acetyl-1-methoxycarbonyloxy-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139715123
[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 58789992
[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 57211525
[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (1-methylpiperidin-4-yl) carbonate
CID 129066023

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate?
The IUPAC name of [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate (CID 15166455) is [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate.
What is the SMILES notation for [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate?
The canonical SMILES for [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate is COC(=O)O[C@H]1C[C@H](OC(=O)OC)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)O)CC[C@H]4[C@@H]3C=C[C@@]2(O)C1.
What is the InChIKey of [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate?
The InChIKey is NDOXKJQIFXXPGS-BEOLJNCESA-N. The full InChI is InChI=1S/C25H38O8/c1-14(26)17-6-7-18-16-8-11-25(29)13-15(32-21(27)30-4)12-20(33-22(28)31-5)24(25,3)19(16)9-10-23(17,18)2/h8,11,14-20,26,29H,6-7,9-10,12-13H2,1-5H3/t14?,15-,16-,17+,18-,19-,20-,23+,24-,25+/m0/s1.
What are the key properties of [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate?
[(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate has a molecular weight of 466.57 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate is sourced from PubChem (CID 15166455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).