[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate

C35H61N3O3 — CID 167446600

IUPAC[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)NCCN5CCN(CCO)CC5)CCC4(C)C3CCC12C
InChIInChI=1S/C35H61N3O3/c1-26(2)7-5-6-8-27-10-12-31-30-11-9-28-25-29(13-15-35(28,4)32(30)14-16-34(27,31)3)41-33(40)36-17-18-37-19-21-38(22-20-37)23-24-39/h9,26-27,29-32,39H,5-8,10-25H2,1-4H3,(H,36,40)
InChIKeyWCSJYNZTFLYZGL-UHFFFAOYSA-N
MW571.89 g/mol
LogP6.49
Rot. Bonds11

About [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate (PubChem CID 167446600) has the molecular formula C35H61N3O3 and a molecular weight of 571.89 g/mol. Its IUPAC name is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Name[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate
PubChem CID167446600
Molecular FormulaC35H61N3O3
Molecular Weight571.89 g/mol
Exact Mass571.47
IUPAC Name[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate
SMILESCC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)NCCN5CCN(CCO)CC5)CCC4(C)C3CCC12C
InChIInChI=1S/C35H61N3O3/c1-26(2)7-5-6-8-27-10-12-31-30-11-9-28-25-29(13-15-35(28,4)32(30)14-16-34(27,31)3)41-33(40)36-17-18-37-19-21-38(22-20-37)23-24-39/h9,26-27,29-32,39H,5-8,10-25H2,1-4H3,(H,36,40)
InChIKeyWCSJYNZTFLYZGL-UHFFFAOYSA-N
XLogP6.49
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.89
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate with MolForge

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Related Compounds

2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 144731642
[(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 163438552
[(3S,8S,9S,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-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 168884095
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 2,3,4,4-tetrahydroxybutanoate
CID 77434121
chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate
CID 166876663
2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 140916966
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane
CID 144759355
[(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
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
[(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

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate?
The IUPAC name of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate (CID 167446600) is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate is CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)NCCN5CCN(CCO)CC5)CCC4(C)C3CCC12C.
What is the InChIKey of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate?
The InChIKey is WCSJYNZTFLYZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N3O3/c1-26(2)7-5-6-8-27-10-12-31-30-11-9-28-25-29(13-15-35(28,4)32(30)14-16-34(27,31)3)41-33(40)36-17-18-37-19-21-38(22-20-37)23-24-39/h9,26-27,29-32,39H,5-8,10-25H2,1-4H3,(H,36,40).
What are the key properties of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate?
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate has a molecular weight of 571.89 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 167446600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).