ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate

C37H63N3O2S — CID 142450724

IUPACethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate
SMILESCC.CCCCN(CC)c1ccc(SNC(=O)OCCC2CCC3C4C[C@H](CC)C5CCCCC5(C)[C@H]4CCC23C)cn1
InChIInChI=1S/C35H57N3O2S.C2H6/c1-6-9-21-38(8-3)32-16-14-27(24-36-32)41-37-33(39)40-22-18-26-13-15-30-28-23-25(7-2)29-12-10-11-19-35(29,5)31(28)17-20-34(26,30)4;1-2/h14,16,24-26,28-31H,6-13,15,17-23H2,1-5H3,(H,37,39);1-2H3/t25-,26?,28?,29?,30?,31-,34?,35?;/m0./s1
InChIKeyVPWKMIAOKSVGOG-SHQWNTFWSA-N
MW614.00 g/mol
LogP10.54
Rot. Bonds11

About ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate

ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate (PubChem CID 142450724) has the molecular formula C37H63N3O2S and a molecular weight of 614.00 g/mol. Its IUPAC name is ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate.

Molecular Properties

Compound Nameethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate
PubChem CID142450724
Molecular FormulaC37H63N3O2S
Molecular Weight614.00 g/mol
Exact Mass613.46
IUPAC Nameethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate
SMILESCC.CCCCN(CC)c1ccc(SNC(=O)OCCC2CCC3C4C[C@H](CC)C5CCCCC5(C)[C@H]4CCC23C)cn1
InChIInChI=1S/C35H57N3O2S.C2H6/c1-6-9-21-38(8-3)32-16-14-27(24-36-32)41-37-33(39)40-22-18-26-13-15-30-28-23-25(7-2)29-12-10-11-19-35(29,5)31(28)17-20-34(26,30)4;1-2/h14,16,24-26,28-31H,6-13,15,17-23H2,1-5H3,(H,37,39);1-2H3/t25-,26?,28?,29?,30?,31-,34?,35?;/m0./s1
InChIKeyVPWKMIAOKSVGOG-SHQWNTFWSA-N
XLogP10.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.00
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate?
The IUPAC name of ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate (CID 142450724) is ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate.
What is the SMILES notation for ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate?
The canonical SMILES for ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate is CC.CCCCN(CC)c1ccc(SNC(=O)OCCC2CCC3C4C[C@H](CC)C5CCCCC5(C)[C@H]4CCC23C)cn1.
What is the InChIKey of ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate?
The InChIKey is VPWKMIAOKSVGOG-SHQWNTFWSA-N. The full InChI is InChI=1S/C35H57N3O2S.C2H6/c1-6-9-21-38(8-3)32-16-14-27(24-36-32)41-37-33(39)40-22-18-26-13-15-30-28-23-25(7-2)29-12-10-11-19-35(29,5)31(28)17-20-34(26,30)4;1-2/h14,16,24-26,28-31H,6-13,15,17-23H2,1-5H3,(H,37,39);1-2H3/t25-,26?,28?,29?,30?,31-,34?,35?;/m0./s1.
What are the key properties of ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate?
ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate has a molecular weight of 614.00 g/mol, XLogP of 10.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate is sourced from PubChem (CID 142450724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).