ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene

C44H71NO4S3 — CID 145177533

IUPACethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene
SMILESCC.CC[C@H]1CC2C(CCC3(C)C2CCC3[C@H](C)CCC(=O)NSc2ccc(S(C)=O)cc2)C2(C)CCCCC12.CO.Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C33H51NO2S2.C8H10OS.C2H6.CH4O/c1-6-23-21-26-29-16-15-27(33(29,4)20-18-30(26)32(3)19-8-7-9-28(23)32)22(2)10-17-31(35)34-37-24-11-13-25(14-12-24)38(5)36;1-7-3-5-8(6-4-7)10(2)9;2*1-2/h11-14,22-23,26-30H,6-10,15-21H2,1-5H3,(H,34,35);3-6H,1-2H3;1-2H3;2H,1H3/t22-,23+,26?,27?,28?,29?,30?,32?,33?,38?;;;/m1.../s1
InChIKeyPYWUYCSEDYHUSP-YFXKFXILSA-N
MW774.26 g/mol
LogP11.02
Rot. Bonds9

About ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene

ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene (PubChem CID 145177533) has the molecular formula C44H71NO4S3 and a molecular weight of 774.26 g/mol. Its IUPAC name is ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene.

Molecular Properties

Compound Nameethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene
PubChem CID145177533
Molecular FormulaC44H71NO4S3
Molecular Weight774.26 g/mol
Exact Mass773.45
IUPAC Nameethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene
SMILESCC.CC[C@H]1CC2C(CCC3(C)C2CCC3[C@H](C)CCC(=O)NSc2ccc(S(C)=O)cc2)C2(C)CCCCC12.CO.Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C33H51NO2S2.C8H10OS.C2H6.CH4O/c1-6-23-21-26-29-16-15-27(33(29,4)20-18-30(26)32(3)19-8-7-9-28(23)32)22(2)10-17-31(35)34-37-24-11-13-25(14-12-24)38(5)36;1-7-3-5-8(6-4-7)10(2)9;2*1-2/h11-14,22-23,26-30H,6-10,15-21H2,1-5H3,(H,34,35);3-6H,1-2H3;1-2H3;2H,1H3/t22-,23+,26?,27?,28?,29?,30?,32?,33?,38?;;;/m1.../s1
InChIKeyPYWUYCSEDYHUSP-YFXKFXILSA-N
XLogP11.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.26
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene with MolForge

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Related Compounds

(4R)-4-[(6S,10S,13R)-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]pentanoic acid
CID 146966944
(4R)-4-[(5S,6S,10S,13R,17R)-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]-N-(3-methylphenyl)sulfonylpentanamide
CID 122664792
phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-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]pentanoyl]amino]acetate
CID 170173679
(4R)-N-tert-butylsulfonyl-4-[(5S,6S,10S,13R,17R)-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]pentanamide
CID 122664890
(4R)-N-[2,6-bis(trifluoromethyl)phenyl]sulfonyl-4-[(5S,6S,10S,13R,17R)-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]pentanamide
CID 122664799
4-[4-[(6S)-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]butanoylamino]sulfanylbenzoic acid
CID 145177433
(4R)-4-[(5S,6S,10S,13R,17R)-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]-N-(4-methoxyphenyl)sulfonylpentanamide
CID 122664870
(4R)-N-[4-(ethylamino)-2-methylphenyl]sulfonyl-4-[(5S,6S,10S,13R,17R)-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]pentanamide
CID 122664803
(4R)-4-[(5S,6S,10S,13R,17R)-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]-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
CID 122664796
(2S,4R)-4-[(5S,6S,10S,13R,17R)-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]-2-methylpentanoic acid
CID 134268584
(4R)-N-[2-chloro-6-(trifluoromethyl)phenyl]sulfonyl-4-[(5S,6S,10S,13R,17R)-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]pentanamide
CID 122664847
(4R)-4-[(5S,6S,10S,13R,17R)-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]-N-[3-(trifluoromethoxy)phenyl]sulfonylpentanamide
CID 122664839

Frequently Asked Questions

What is the IUPAC name of ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene?
The IUPAC name of ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene (CID 145177533) is ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene.
What is the SMILES notation for ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene?
The canonical SMILES for ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene is CC.CC[C@H]1CC2C(CCC3(C)C2CCC3[C@H](C)CCC(=O)NSc2ccc(S(C)=O)cc2)C2(C)CCCCC12.CO.Cc1ccc(S(C)=O)cc1.
What is the InChIKey of ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene?
The InChIKey is PYWUYCSEDYHUSP-YFXKFXILSA-N. The full InChI is InChI=1S/C33H51NO2S2.C8H10OS.C2H6.CH4O/c1-6-23-21-26-29-16-15-27(33(29,4)20-18-30(26)32(3)19-8-7-9-28(23)32)22(2)10-17-31(35)34-37-24-11-13-25(14-12-24)38(5)36;1-7-3-5-8(6-4-7)10(2)9;2*1-2/h11-14,22-23,26-30H,6-10,15-21H2,1-5H3,(H,34,35);3-6H,1-2H3;1-2H3;2H,1H3/t22-,23+,26?,27?,28?,29?,30?,32?,33?,38?;;;/m1.../s1.
What are the key properties of ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene?
ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene has a molecular weight of 774.26 g/mol, XLogP of 11.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4R)-4-[(6S)-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]-N-(4-methylsulfinylphenyl)sulfanylpentanamide;methanol;1-methyl-4-methylsulfinylbenzene is sourced from PubChem (CID 145177533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).