[(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

C36H52N2O7 — CID 57211525

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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CC2C=C[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/C36H52N2O7/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/h7-13,22-23,25-30,41H,14-21H2,1-6H3,(H,37,39)(H,38,40)/t22?,23?,25?,26-,27+,28-,29-,34+,35-,36?/m0/s1
InChIKeySKBABCDMYQXVQT-YYRVJJPDSA-N
MW624.82 g/mol
LogP6.73
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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate (PubChem CID 57211525) has the molecular formula C36H52N2O7 and a molecular weight of 624.82 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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
PubChem CID57211525
Molecular FormulaC36H52N2O7
Molecular Weight624.82 g/mol
Exact Mass624.38
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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CC2C=C[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/C36H52N2O7/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/h7-13,22-23,25-30,41H,14-21H2,1-6H3,(H,37,39)(H,38,40)/t22?,23?,25?,26-,27+,28-,29-,34+,35-,36?/m0/s1
InChIKeySKBABCDMYQXVQT-YYRVJJPDSA-N
XLogP6.73
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 57185160
[(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
[(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
(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol
CID 57032855
[(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
[(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
(1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene
CID 88634381
[(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
(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
[(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
[(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

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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate (CID 57211525) 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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate is CNC(=O)OC1CC2C=C[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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate?
The InChIKey is SKBABCDMYQXVQT-YYRVJJPDSA-N. The full InChI is InChI=1S/C36H52N2O7/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/h7-13,22-23,25-30,41H,14-21H2,1-6H3,(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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate has a molecular weight of 624.82 g/mol, XLogP of 6.73, 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)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate is sourced from PubChem (CID 57211525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).