[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

C66H129NO2 — CID 171500328

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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane
SMILESCC.CC.CC(C)CCCCCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCCC(C)C)C1.CCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H65NO2.C25H52.2C2H6/c1-26(2)13-10-8-9-11-24-38-35(39)40-30-20-22-36(6)29(25-30)16-17-31-33-19-18-32(28(5)15-12-14-27(3)4)37(33,7)23-21-34(31)36;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3;2*1-2/h16,26-28,30-34H,8-15,17-25H2,1-7H3,(H,38,39);25H,4-24H2,1-3H3;2*1-2H3/t28-,30?,31?,32?,33?,34?,36?,37?;;;/m1.../s1
InChIKeyIYTUCOHPAWMCMY-JYYMPYEHSA-N
MW968.76 g/mol
LogP22.64
Rot. Bonds34

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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane

[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 (PubChem CID 171500328) has the molecular formula C66H129NO2 and a molecular weight of 968.76 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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane.

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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane
PubChem CID171500328
Molecular FormulaC66H129NO2
Molecular Weight968.76 g/mol
Exact Mass968.00
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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane
SMILESCC.CC.CC(C)CCCCCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCCC(C)C)C1.CCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H65NO2.C25H52.2C2H6/c1-26(2)13-10-8-9-11-24-38-35(39)40-30-20-22-36(6)29(25-30)16-17-31-33-19-18-32(28(5)15-12-14-27(3)4)37(33,7)23-21-34(31)36;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3;2*1-2/h16,26-28,30-34H,8-15,17-25H2,1-7H3,(H,38,39);25H,4-24H2,1-3H3;2*1-2H3/t28-,30?,31?,32?,33?,34?,36?,37?;;;/m1.../s1
InChIKeyIYTUCOHPAWMCMY-JYYMPYEHSA-N
XLogP22.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.76
LogP ≤ 522.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane 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,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
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
[(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
[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
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-ethyl-dimethylazanium;hydroiodide
CID 159737418

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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane?
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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane (CID 171500328) 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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane.
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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane?
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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane is CC.CC.CC(C)CCCCCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCCC(C)C)C1.CCCCCCCCCCCCCCCCCCCCCCC(C)C.
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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane?
The InChIKey is IYTUCOHPAWMCMY-JYYMPYEHSA-N. The full InChI is InChI=1S/C37H65NO2.C25H52.2C2H6/c1-26(2)13-10-8-9-11-24-38-35(39)40-30-20-22-36(6)29(25-30)16-17-31-33-19-18-32(28(5)15-12-14-27(3)4)37(33,7)23-21-34(31)36;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3;2*1-2/h16,26-28,30-34H,8-15,17-25H2,1-7H3,(H,38,39);25H,4-24H2,1-3H3;2*1-2H3/t28-,30?,31?,32?,33?,34?,36?,37?;;;/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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane?
[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 has a molecular weight of 968.76 g/mol, XLogP of 22.64, 34 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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane is sourced from PubChem (CID 171500328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).