[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-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate

C34H59N3O2S — CID 18730627

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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC/N=C(/N)CCCS)CCC4(C)C3CCC12C
InChIInChI=1S/C34H59N3O2S/c1-23(2)8-6-9-24(3)28-13-14-29-27-12-11-25-22-26(15-17-33(25,4)30(27)16-18-34(28,29)5)39-32(38)37-20-19-36-31(35)10-7-21-40/h11,23-24,26-30,40H,6-10,12-22H2,1-5H3,(H2,35,36)(H,37,38)
InChIKeyDBNLTKQJQWOQHU-UHFFFAOYSA-N
MW573.93 g/mol
LogP8.19
Rot. Bonds12

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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate (PubChem CID 18730627) has the molecular formula C34H59N3O2S and a molecular weight of 573.93 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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate
PubChem CID18730627
Molecular FormulaC34H59N3O2S
Molecular Weight573.93 g/mol
Exact Mass573.43
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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC/N=C(/N)CCCS)CCC4(C)C3CCC12C
InChIInChI=1S/C34H59N3O2S/c1-23(2)8-6-9-24(3)28-13-14-29-27-12-11-25-22-26(15-17-33(25,4)30(27)16-18-34(28,29)5)39-32(38)37-20-19-36-31(35)10-7-21-40/h11,23-24,26-30,40H,6-10,12-22H2,1-5H3,(H2,35,36)(H,37,38)
InChIKeyDBNLTKQJQWOQHU-UHFFFAOYSA-N
XLogP8.19
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 58.19
H-Bond Donors ≤ 53
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate with MolForge

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Related Compounds

[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;[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-[(1-amino-5-sulfanylpentylidene)amino]ethyl]carbamate;thiolan-2-ylideneazanium;dichloride
CID 160549096
[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
[(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
[(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,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-[2-(dimethylamino)ethyl]carbamate;hydrochloride
CID 10098704
3-[[4-amino-4-[2-[[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]ethylimino]butyl]disulfanyl]-4-oxopentanoate
CID 18730651
[(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
[(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
[(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-(aminomethyl)carbamate
CID 59187977
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,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
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-trimethylazanium;hydroiodide
CID 160838804

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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate (CID 18730627) 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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC/N=C(/N)CCCS)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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate?
The InChIKey is DBNLTKQJQWOQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O2S/c1-23(2)8-6-9-24(3)28-13-14-29-27-12-11-25-22-26(15-17-33(25,4)30(27)16-18-34(28,29)5)39-32(38)37-20-19-36-31(35)10-7-21-40/h11,23-24,26-30,40H,6-10,12-22H2,1-5H3,(H2,35,36)(H,37,38).
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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate has a molecular weight of 573.93 g/mol, XLogP of 8.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 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-[2-[(1-amino-4-sulfanylbutylidene)amino]ethyl]carbamate is sourced from PubChem (CID 18730627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).