[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,N-bis[4-(diaminomethylamino)butyl]carbamate

C38H73N7O2 — CID 121400705

IUPAC[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,N-bis[4-(diaminomethylamino)butyl]carbamate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCNC(N)N)CCCCNC(N)N)CCC4(C)C3CCC12C
InChIInChI=1S/C38H73N7O2/c1-26(2)11-10-12-27(3)31-15-16-32-30-14-13-28-25-29(17-19-37(28,4)33(30)18-20-38(31,32)5)47-36(46)45(23-8-6-21-43-34(39)40)24-9-7-22-44-35(41)42/h13,26-27,29-35,43-44H,6-12,14-25,39-42H2,1-5H3
InChIKeyCXALRPWBVHUNGV-UHFFFAOYSA-N
MW660.05 g/mol
LogP5.98
Rot. Bonds18

About [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,N-bis[4-(diaminomethylamino)butyl]carbamate

[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,N-bis[4-(diaminomethylamino)butyl]carbamate (PubChem CID 121400705) has the molecular formula C38H73N7O2 and a molecular weight of 660.05 g/mol. Its IUPAC name is [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,N-bis[4-(diaminomethylamino)butyl]carbamate.

Molecular Properties

Compound Name[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,N-bis[4-(diaminomethylamino)butyl]carbamate
PubChem CID121400705
Molecular FormulaC38H73N7O2
Molecular Weight660.05 g/mol
Exact Mass659.58
IUPAC Name[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,N-bis[4-(diaminomethylamino)butyl]carbamate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCNC(N)N)CCCCNC(N)N)CCC4(C)C3CCC12C
InChIInChI=1S/C38H73N7O2/c1-26(2)11-10-12-27(3)31-15-16-32-30-14-13-28-25-29(17-19-37(28,4)33(30)18-20-38(31,32)5)47-36(46)45(23-8-6-21-43-34(39)40)24-9-7-22-44-35(41)42/h13,26-27,29-35,43-44H,6-12,14-25,39-42H2,1-5H3
InChIKeyCXALRPWBVHUNGV-UHFFFAOYSA-N
XLogP5.98
TPSA157.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.05
LogP ≤ 55.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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,N-bis[4-(diaminomethylamino)butyl]carbamate with MolForge

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Related Compounds

[(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
[(3S,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-(3-aminobutyl)-N-[4-(3-aminobutylamino)butyl]carbamate;trihydrochloride
CID 169146093
[(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
[(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-(3-amino-2,2-dimethylpropyl)-N-[4-[(3-amino-2,2-dimethylpropyl)amino]butyl]carbamate
CID 170101965
[(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)-5-[2-(dimethylamino)ethylamino]-5-oxopentyl]carbamate
CID 121317897
3-[[(3S,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]oxy]-3-oxopropanoic acid
CID 58391301
[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] 2-aminopropanoate
CID 166170877
[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-[3-[[2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl-[4-[bis[3-[[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]propyl]amino]butyl]amino]propyl]carbamate
CID 89183000
[(3S,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] hydrogen carbonate
CID 147841236
[(3S,8R,9R,10R,13R,14R,17S)-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] (2S)-2-bromopropanoate
CID 124903937
[(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] 2-bromopropanoate
CID 51052111
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromopropanoate
CID 124834390

Frequently Asked Questions

What is the IUPAC name of [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,N-bis[4-(diaminomethylamino)butyl]carbamate?
The IUPAC name of [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,N-bis[4-(diaminomethylamino)butyl]carbamate (CID 121400705) is [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,N-bis[4-(diaminomethylamino)butyl]carbamate.
What is the SMILES notation for [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,N-bis[4-(diaminomethylamino)butyl]carbamate?
The canonical SMILES for [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,N-bis[4-(diaminomethylamino)butyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCNC(N)N)CCCCNC(N)N)CCC4(C)C3CCC12C.
What is the InChIKey of [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,N-bis[4-(diaminomethylamino)butyl]carbamate?
The InChIKey is CXALRPWBVHUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73N7O2/c1-26(2)11-10-12-27(3)31-15-16-32-30-14-13-28-25-29(17-19-37(28,4)33(30)18-20-38(31,32)5)47-36(46)45(23-8-6-21-43-34(39)40)24-9-7-22-44-35(41)42/h13,26-27,29-35,43-44H,6-12,14-25,39-42H2,1-5H3.
What are the key properties of [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,N-bis[4-(diaminomethylamino)butyl]carbamate?
[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,N-bis[4-(diaminomethylamino)butyl]carbamate has a molecular weight of 660.05 g/mol, XLogP of 5.98, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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,N-bis[4-(diaminomethylamino)butyl]carbamate is sourced from PubChem (CID 121400705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).