[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate

C36H54N2O7 — CID 57185160

IUPAC[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CC2CC[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O)(OC(=O)Nc2ccccc2)C1
InChIInChI=1S/C36H54N2O7/c1-22(30-42-20-33(2,3)21-43-30)27-14-15-28-26-13-12-23-18-25(44-31(39)37-6)19-36(41,35(23,5)29(26)16-17-34(27,28)4)45-32(40)38-24-10-8-7-9-11-24/h7-11,22-23,25-30,41H,12-21H2,1-6H3,(H,37,39)(H,38,40)/t22?,23?,25?,26-,27+,28-,29-,34+,35-,36?/m0/s1
InChIKeyYPOWJNQHTNNOFY-YYRVJJPDSA-N
MW626.84 g/mol
LogP6.95
Rot. Bonds5

About [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate

[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate (PubChem CID 57185160) has the molecular formula C36H54N2O7 and a molecular weight of 626.84 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
PubChem CID57185160
Molecular FormulaC36H54N2O7
Molecular Weight626.84 g/mol
Exact Mass626.39
IUPAC Name[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CC2CC[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O)(OC(=O)Nc2ccccc2)C1
InChIInChI=1S/C36H54N2O7/c1-22(30-42-20-33(2,3)21-43-30)27-14-15-28-26-13-12-23-18-25(44-31(39)37-6)19-36(41,35(23,5)29(26)16-17-34(27,28)4)45-32(40)38-24-10-8-7-9-11-24/h7-11,22-23,25-30,41H,12-21H2,1-6H3,(H,37,39)(H,38,40)/t22?,23?,25?,26-,27+,28-,29-,34+,35-,36?/m0/s1
InChIKeyYPOWJNQHTNNOFY-YYRVJJPDSA-N
XLogP6.95
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate 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]-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
[(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
[(9S,10R,13R,14R,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 57053226
[(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
[(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
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate
CID 16655623
[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate
CID 174571339
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(2R)-5,5-diphenylpent-4-en-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 124899816
2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 174483837
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
[(10S,13R,17R)-17-[(2R,5R)-5-ethyl-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] phenyl carbonate
CID 18652145
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhepta-3,5-dien-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 173325983

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate?
The IUPAC name of [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate (CID 57185160) is [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate is CNC(=O)OC1CC2CC[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O)(OC(=O)Nc2ccccc2)C1.
What is the InChIKey of [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate?
The InChIKey is YPOWJNQHTNNOFY-YYRVJJPDSA-N. The full InChI is InChI=1S/C36H54N2O7/c1-22(30-42-20-33(2,3)21-43-30)27-14-15-28-26-13-12-23-18-25(44-31(39)37-6)19-36(41,35(23,5)29(26)16-17-34(27,28)4)45-32(40)38-24-10-8-7-9-11-24/h7-11,22-23,25-30,41H,12-21H2,1-6H3,(H,37,39)(H,38,40)/t22?,23?,25?,26-,27+,28-,29-,34+,35-,36?/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate?
[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate has a molecular weight of 626.84 g/mol, XLogP of 6.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate is sourced from PubChem (CID 57185160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).