[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate

C36H54BrNO2 — CID 118510549

IUPAC[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)NCCc5ccc(Br)cc5)CCC4(C)C3CCC21C
InChIInChI=1S/C36H54BrNO2/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-29(17-20-35(27,4)33(30)18-21-36(31,32)5)40-34(39)38-22-19-26-9-12-28(37)13-10-26/h9-13,24-25,29-33H,6-8,14-23H2,1-5H3,(H,38,39)/t25-,29?,30?,31?,32?,33?,35?,36?/m1/s1
InChIKeyYADMDGPCGMNWCG-KYYUXGAGSA-N
MW612.74 g/mol
LogP10.13
Rot. Bonds9

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

[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate (PubChem CID 118510549) has the molecular formula C36H54BrNO2 and a molecular weight of 612.74 g/mol. Its IUPAC name is [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate
PubChem CID118510549
Molecular FormulaC36H54BrNO2
Molecular Weight612.74 g/mol
Exact Mass611.33
IUPAC Name[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)NCCc5ccc(Br)cc5)CCC4(C)C3CCC21C
InChIInChI=1S/C36H54BrNO2/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-29(17-20-35(27,4)33(30)18-21-36(31,32)5)40-34(39)38-22-19-26-9-12-28(37)13-10-26/h9-13,24-25,29-33H,6-8,14-23H2,1-5H3,(H,38,39)/t25-,29?,30?,31?,32?,33?,35?,36?/m1/s1
InChIKeyYADMDGPCGMNWCG-KYYUXGAGSA-N
XLogP10.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 15493869
[(3S,8S,10R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 163918326
[(3R,10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-hydroxyethyl)carbamate
CID 130346580
[(3R,10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 137452520
[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-hydroxypropyl)carbamate
CID 143714503
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 78047581
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 155049096
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-(2-methoxyethoxy)propyl]carbamate;methane
CID 162189312
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-trimethylazanium;hydroiodide
CID 160838804
[(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride
CID 10098704
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(6-formamidohexyl)carbamate
CID 101033241
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butylazanium
CID 18335784

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate?
The IUPAC name of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate (CID 118510549) is [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate.
What is the SMILES notation for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate?
The canonical SMILES for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate is CC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)NCCc5ccc(Br)cc5)CCC4(C)C3CCC21C.
What is the InChIKey of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate?
The InChIKey is YADMDGPCGMNWCG-KYYUXGAGSA-N. The full InChI is InChI=1S/C36H54BrNO2/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-29(17-20-35(27,4)33(30)18-21-36(31,32)5)40-34(39)38-22-19-26-9-12-28(37)13-10-26/h9-13,24-25,29-33H,6-8,14-23H2,1-5H3,(H,38,39)/t25-,29?,30?,31?,32?,33?,35?,36?/m1/s1.
What are the key properties of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate?
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate has a molecular weight of 612.74 g/mol, XLogP of 10.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-bromophenyl)ethyl]carbamate is sourced from PubChem (CID 118510549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).