[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

C69H121Cl2N6O4S2- — CID 160549096

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-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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC/N=C(/N)CCCCS)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCN)CCC4(C)C3CCC12C.[Cl-].[Cl-].[NH2+]=C1CCCS1
InChIInChI=1S/C35H61N3O2S.C30H52N2O2.C4H7NS.2ClH/c1-24(2)9-8-10-25(3)29-14-15-30-28-13-12-26-23-27(16-18-34(26,4)31(28)17-19-35(29,30)5)40-33(39)38-21-20-37-32(36)11-6-7-22-41;1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(33)32-18-17-31)13-15-29(22,4)27(24)14-16-30(25,26)5;5-4-2-1-3-6-4;;/h12,24-25,27-31,41H,6-11,13-23H2,1-5H3,(H2,36,37)(H,38,39);9,20-21,23-27H,6-8,10-19,31H2,1-5H3,(H,32,33);5H,1-3H2;2*1H/p-1
InChIKeyQZLWKJPGVKMPNS-UHFFFAOYSA-M
MW1233.80 g/mol
LogP9.34
Rot. Bonds21

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-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

[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 (PubChem CID 160549096) has the molecular formula C69H121Cl2N6O4S2- and a molecular weight of 1233.80 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-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.

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-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
PubChem CID160549096
Molecular FormulaC69H121Cl2N6O4S2-
Molecular Weight1233.80 g/mol
Exact Mass1231.83
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-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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC/N=C(/N)CCCCS)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCN)CCC4(C)C3CCC12C.[Cl-].[Cl-].[NH2+]=C1CCCS1
InChIInChI=1S/C35H61N3O2S.C30H52N2O2.C4H7NS.2ClH/c1-24(2)9-8-10-25(3)29-14-15-30-28-13-12-26-23-27(16-18-34(26,4)31(28)17-19-35(29,30)5)40-33(39)38-21-20-37-32(36)11-6-7-22-41;1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(33)32-18-17-31)13-15-29(22,4)27(24)14-16-30(25,26)5;5-4-2-1-3-6-4;;/h12,24-25,27-31,41H,6-11,13-23H2,1-5H3,(H2,36,37)(H,38,39);9,20-21,23-27H,6-8,10-19,31H2,1-5H3,(H,32,33);5H,1-3H2;2*1H/p-1
InChIKeyQZLWKJPGVKMPNS-UHFFFAOYSA-M
XLogP9.34
TPSA166.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.80
LogP ≤ 59.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-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 with MolForge

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Related Compounds

(1-amino-5-sulfanylpentylidene)-[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]ethyl]azanium;[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;thiolan-2-ylideneazanium;dichloride
CID 160549097
[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
[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
[(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-aminoethyl)carbamate;[(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] carbonochloridate;ethane-1,2-diamine
CID 159615873
[(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
[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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 123967466
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
[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-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate
CID 10167868

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-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?
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-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) 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-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.
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-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?
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-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 is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC/N=C(/N)CCCCS)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCN)CCC4(C)C3CCC12C.[Cl-].[Cl-].[NH2+]=C1CCCS1.
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-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?
The InChIKey is QZLWKJPGVKMPNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H61N3O2S.C30H52N2O2.C4H7NS.2ClH/c1-24(2)9-8-10-25(3)29-14-15-30-28-13-12-26-23-27(16-18-34(26,4)31(28)17-19-35(29,30)5)40-33(39)38-21-20-37-32(36)11-6-7-22-41;1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(33)32-18-17-31)13-15-29(22,4)27(24)14-16-30(25,26)5;5-4-2-1-3-6-4;;/h12,24-25,27-31,41H,6-11,13-23H2,1-5H3,(H2,36,37)(H,38,39);9,20-21,23-27H,6-8,10-19,31H2,1-5H3,(H,32,33);5H,1-3H2;2*1H/p-1.
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-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?
[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 has a molecular weight of 1233.80 g/mol, XLogP of 9.34, 21 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-(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 is sourced from PubChem (CID 160549096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).