[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,N-bis(6-aminohexyl)carbamate;ethane

C41H77N3O2 — CID 169146317

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,N-bis(6-aminohexyl)carbamate;ethane
SMILESCC.CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN)CCCCCCN)CCC4(C)C3CCC12C
InChIInChI=1S/C39H71N3O2.C2H6/c1-30(2)15-9-10-16-31-18-20-35-34-19-17-32-29-33(21-23-39(32,4)36(34)22-24-38(31,35)3)44-37(43)42(27-13-7-5-11-25-40)28-14-8-6-12-26-41;1-2/h17,30-31,33-36H,5-16,18-29,40-41H2,1-4H3;1-2H3
InChIKeyPYQPCZWSLOGRGL-UHFFFAOYSA-N
MW644.09 g/mol
LogP10.65
Rot. Bonds18

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,N-bis(6-aminohexyl)carbamate;ethane

[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,N-bis(6-aminohexyl)carbamate;ethane (PubChem CID 169146317) has the molecular formula C41H77N3O2 and a molecular weight of 644.09 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,N-bis(6-aminohexyl)carbamate;ethane.

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,N-bis(6-aminohexyl)carbamate;ethane
PubChem CID169146317
Molecular FormulaC41H77N3O2
Molecular Weight644.09 g/mol
Exact Mass643.60
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,N-bis(6-aminohexyl)carbamate;ethane
SMILESCC.CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN)CCCCCCN)CCC4(C)C3CCC12C
InChIInChI=1S/C39H71N3O2.C2H6/c1-30(2)15-9-10-16-31-18-20-35-34-19-17-32-29-33(21-23-39(32,4)36(34)22-24-38(31,35)3)44-37(43)42(27-13-7-5-11-25-40)28-14-8-6-12-26-41;1-2/h17,30-31,33-36H,5-16,18-29,40-41H2,1-4H3;1-2H3
InChIKeyPYQPCZWSLOGRGL-UHFFFAOYSA-N
XLogP10.65
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.09
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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] N-(3-aminopentyl)-N-[4-(3-aminopentylamino)butyl]carbamate
CID 169146221
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
[(3S,8S,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-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]carbamate
CID 163302380
[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
3-[[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]propanoic acid
CID 142431942
[(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] 4-iodobutanoate
CID 138552038
[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] 4-[3-aminobutyl-(8-amino-8-sulfanyloctyl)amino]-4-oxobutanoate
CID 170111322
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
[(3S,8S,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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate
CID 170101850
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
[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-(1-methylcyclopropyl)ethyl]-N-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethylamino]butyl]carbamate
CID 170109446

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,N-bis(6-aminohexyl)carbamate;ethane?
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,N-bis(6-aminohexyl)carbamate;ethane (CID 169146317) 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,N-bis(6-aminohexyl)carbamate;ethane.
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,N-bis(6-aminohexyl)carbamate;ethane?
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,N-bis(6-aminohexyl)carbamate;ethane is CC.CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN)CCCCCCN)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,N-bis(6-aminohexyl)carbamate;ethane?
The InChIKey is PYQPCZWSLOGRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N3O2.C2H6/c1-30(2)15-9-10-16-31-18-20-35-34-19-17-32-29-33(21-23-39(32,4)36(34)22-24-38(31,35)3)44-37(43)42(27-13-7-5-11-25-40)28-14-8-6-12-26-41;1-2/h17,30-31,33-36H,5-16,18-29,40-41H2,1-4H3;1-2H3.
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,N-bis(6-aminohexyl)carbamate;ethane?
[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,N-bis(6-aminohexyl)carbamate;ethane has a molecular weight of 644.09 g/mol, XLogP of 10.65, 18 rotatable bonds, 2 hydrogen bond donors, and 4 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,N-bis(6-aminohexyl)carbamate;ethane is sourced from PubChem (CID 169146317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).