[(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

C36H50N2O6 — CID 57053226

IUPAC[(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
SMILESCNC(=O)OC1CC2=CC=C3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(OC(=O)Nc2ccccc2)C1
InChIInChI=1S/C36H50N2O6/c1-22(31-41-20-34(2,3)21-42-31)27-14-15-28-26-13-12-23-18-25(43-32(39)37-6)19-30(36(23,5)29(26)16-17-35(27,28)4)44-33(40)38-24-10-8-7-9-11-24/h7-13,22,25,27-31H,14-21H2,1-6H3,(H,37,39)(H,38,40)/t22?,25?,27-,28+,29+,30?,35-,36+/m1/s1
InChIKeyRMIMNYUMXCNBFW-AIWDVPQCSA-N
MW606.80 g/mol
LogP7.47
Rot. Bonds5

About [(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

[(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 (PubChem CID 57053226) has the molecular formula C36H50N2O6 and a molecular weight of 606.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57053226
Molecular FormulaC36H50N2O6
Molecular Weight606.80 g/mol
Exact Mass606.37
IUPAC Name[(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
SMILESCNC(=O)OC1CC2=CC=C3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(OC(=O)Nc2ccccc2)C1
InChIInChI=1S/C36H50N2O6/c1-22(31-41-20-34(2,3)21-42-31)27-14-15-28-26-13-12-23-18-25(43-32(39)37-6)19-30(36(23,5)29(26)16-17-35(27,28)4)44-33(40)38-24-10-8-7-9-11-24/h7-13,22,25,27-31H,14-21H2,1-6H3,(H,37,39)(H,38,40)/t22?,25?,27-,28+,29+,30?,35-,36+/m1/s1
InChIKeyRMIMNYUMXCNBFW-AIWDVPQCSA-N
XLogP7.47
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(9S,10R,13R,14R,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 57090582
[(1S,3R,9S,10R,13S,14R,17S)-1-acetyloxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10319744
[(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
[(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
[(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-(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
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67788349
[(1S,3R,9S,10R,13S,14R,17S)-17-acetyl-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139715128
[(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate
CID 139755664
[(9S,10R,13R,14R,17R)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-(1-oxopropan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylcarbamate
CID 57181924
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14031181

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC(=O)OC1CC2=CC=C3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(OC(=O)Nc2ccccc2)C1.
What is the InChIKey of [(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?
The InChIKey is RMIMNYUMXCNBFW-AIWDVPQCSA-N. The full InChI is InChI=1S/C36H50N2O6/c1-22(31-41-20-34(2,3)21-42-31)27-14-15-28-26-13-12-23-18-25(43-32(39)37-6)19-30(36(23,5)29(26)16-17-35(27,28)4)44-33(40)38-24-10-8-7-9-11-24/h7-13,22,25,27-31H,14-21H2,1-6H3,(H,37,39)(H,38,40)/t22?,25?,27-,28+,29+,30?,35-,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 606.80 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57053226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).