[(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

C35H61N3O2 — CID 168884095

IUPAC[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCN5CCN(C)CC5)CCC4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H61N3O2/c1-25(2)8-7-9-26(3)30-12-13-31-29-11-10-27-24-28(14-16-34(27,4)32(29)15-17-35(30,31)5)40-33(39)36-18-19-38-22-20-37(6)21-23-38/h10,25-26,28-32H,7-9,11-24H2,1-6H3,(H,36,39)/t26-,28+,29+,30-,31+,32+,34?,35-/m1/s1
InChIKeySSHBLSXZLBUNKL-MFDCNVIFSA-N
MW555.89 g/mol
LogP7.37
Rot. Bonds9

About [(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

[(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 (PubChem CID 168884095) has the molecular formula C35H61N3O2 and a molecular weight of 555.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID168884095
Molecular FormulaC35H61N3O2
Molecular Weight555.89 g/mol
Exact Mass555.48
IUPAC Name[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCN5CCN(C)CC5)CCC4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H61N3O2/c1-25(2)8-7-9-26(3)30-12-13-31-29-11-10-27-24-28(14-16-34(27,4)32(29)15-17-35(30,31)5)40-33(39)36-18-19-38-22-20-37(6)21-23-38/h10,25-26,28-32H,7-9,11-24H2,1-6H3,(H,36,39)/t26-,28+,29+,30-,31+,32+,34?,35-/m1/s1
InChIKeySSHBLSXZLBUNKL-MFDCNVIFSA-N
XLogP7.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.89
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 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-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]carbamate
CID 10167868
[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-hydroxyethyl)carbamate
CID 130346580
[(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
[(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
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
[(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
[(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-(6-formamidohexyl)carbamate
CID 101033241
4-[[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]butylazanium
CID 18335784

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCN5CCN(C)CC5)CCC4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is SSHBLSXZLBUNKL-MFDCNVIFSA-N. The full InChI is InChI=1S/C35H61N3O2/c1-25(2)8-7-9-26(3)30-12-13-31-29-11-10-27-24-28(14-16-34(27,4)32(29)15-17-35(30,31)5)40-33(39)36-18-19-38-22-20-37(6)21-23-38/h10,25-26,28-32H,7-9,11-24H2,1-6H3,(H,36,39)/t26-,28+,29+,30-,31+,32+,34?,35-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 555.89 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 168884095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).