[(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-(6-isocyanatohexyl)carbamate

C35H58N2O3 — CID 87377559

IUPAC[(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-(6-isocyanatohexyl)carbamate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCCCCCCN=C=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C35H58N2O3/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-34(27,4)32(29)18-20-35(30,31)5)40-33(39)37-22-9-7-6-8-21-36-24-38/h13,25-26,28-32H,6-12,14-23H2,1-5H3,(H,37,39)/t26-,28?,29?,30-,31?,32?,34+,35-/m1/s1
InChIKeyHPUQURIUNLWXHO-GRHZLFEWSA-N
MW554.86 g/mol
LogP9.02
Rot. Bonds13

About [(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-(6-isocyanatohexyl)carbamate

[(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-(6-isocyanatohexyl)carbamate (PubChem CID 87377559) has the molecular formula C35H58N2O3 and a molecular weight of 554.86 g/mol. Its IUPAC name is [(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-(6-isocyanatohexyl)carbamate.

Molecular Properties

Compound Name[(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-(6-isocyanatohexyl)carbamate
PubChem CID87377559
Molecular FormulaC35H58N2O3
Molecular Weight554.86 g/mol
Exact Mass554.44
IUPAC Name[(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-(6-isocyanatohexyl)carbamate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCCCCCCN=C=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C35H58N2O3/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-34(27,4)32(29)18-20-35(30,31)5)40-33(39)37-22-9-7-6-8-21-36-24-38/h13,25-26,28-32H,6-12,14-23H2,1-5H3,(H,37,39)/t26-,28?,29?,30-,31?,32?,34+,35-/m1/s1
InChIKeyHPUQURIUNLWXHO-GRHZLFEWSA-N
XLogP9.02
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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-(6-isocyanatohexyl)carbamate with MolForge

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Related Compounds

[(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
[(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-[(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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane
CID 171500328
methyl 6-[[(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]oxycarbonylamino]hexanoate
CID 135302685
[(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
[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
[(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
[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
[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-(4,4-dimethylpentyl)carbamate
CID 145157363
[(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

Frequently Asked Questions

What is the IUPAC name of [(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-(6-isocyanatohexyl)carbamate?
The IUPAC name of [(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-(6-isocyanatohexyl)carbamate (CID 87377559) is [(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-(6-isocyanatohexyl)carbamate.
What is the SMILES notation for [(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-(6-isocyanatohexyl)carbamate?
The canonical SMILES for [(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-(6-isocyanatohexyl)carbamate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCCCCCCN=C=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(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-(6-isocyanatohexyl)carbamate?
The InChIKey is HPUQURIUNLWXHO-GRHZLFEWSA-N. The full InChI is InChI=1S/C35H58N2O3/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-34(27,4)32(29)18-20-35(30,31)5)40-33(39)37-22-9-7-6-8-21-36-24-38/h13,25-26,28-32H,6-12,14-23H2,1-5H3,(H,37,39)/t26-,28?,29?,30-,31?,32?,34+,35-/m1/s1.
What are the key properties of [(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-(6-isocyanatohexyl)carbamate?
[(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-(6-isocyanatohexyl)carbamate has a molecular weight of 554.86 g/mol, XLogP of 9.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(6-isocyanatohexyl)carbamate is sourced from PubChem (CID 87377559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).