dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C51H101NO — CID 171500250

IUPACdec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC=CCCCCCCCC.CC.CCCCCC.CCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.[H][H]
InChIInChI=1S/C33H59NO.C10H20.C6H14.C2H6.H2/c1-6-7-8-9-10-11-22-34-31(35)17-12-25(3)28-15-16-29-27-14-13-26-23-24(2)18-20-32(26,4)30(27)19-21-33(28,29)5;1-3-5-7-9-10-8-6-4-2;1-3-5-6-4-2;1-2;/h24-30H,6-23H2,1-5H3,(H,34,35);3H,1,4-10H2,2H3;3-6H2,1-2H3;1-2H3;1H/t24-,25-,26?,27?,28-,29?,30?,32+,33-;;;;/m1..../s1
InChIKeyBYODPXDRYVUDOB-LQRRNSTJSA-N
MW744.37 g/mol
LogP16.96
Rot. Bonds21

About dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 171500250) has the molecular formula C51H101NO and a molecular weight of 744.37 g/mol. Its IUPAC name is dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Namedec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID171500250
Molecular FormulaC51H101NO
Molecular Weight744.37 g/mol
Exact Mass743.79
IUPAC Namedec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC=CCCCCCCCC.CC.CCCCCC.CCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.[H][H]
InChIInChI=1S/C33H59NO.C10H20.C6H14.C2H6.H2/c1-6-7-8-9-10-11-22-34-31(35)17-12-25(3)28-15-16-29-27-14-13-26-23-24(2)18-20-32(26,4)30(27)19-21-33(28,29)5;1-3-5-7-9-10-8-6-4-2;1-3-5-6-4-2;1-2;/h24-30H,6-23H2,1-5H3,(H,34,35);3H,1,4-10H2,2H3;3-6H2,1-2H3;1-2H3;1H/t24-,25-,26?,27?,28-,29?,30?,32+,33-;;;;/m1..../s1
InChIKeyBYODPXDRYVUDOB-LQRRNSTJSA-N
XLogP16.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.37
LogP ≤ 516.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Related Compounds

4-[(3R,10S,13R,17R)-3-methoxy-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-octadecylpentanamide
CID 140945390
6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 91441500
[(3R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-[[(Z)-octadec-9-enyl]amino]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 137487587
N-[4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]icosanamide
CID 174916795
[(3R,5S,8S,14S,17R)-17-[5-[2-[[(E)-dodec-10-enoyl]amino]ethylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
CID 69177999
N-methyl-4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 20683846
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(4R)-N-(7-aminoheptyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-heptoxy-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 101142550
4-[(3S,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 123851406
(4R)-N-[3-(4-aminobutylamino)propyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 101144765
4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 20683777
N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide
CID 90248424

Frequently Asked Questions

What is the IUPAC name of dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 171500250) is dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C=CCCCCCCCC.CC.CCCCCC.CCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.[H][H].
What is the InChIKey of dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is BYODPXDRYVUDOB-LQRRNSTJSA-N. The full InChI is InChI=1S/C33H59NO.C10H20.C6H14.C2H6.H2/c1-6-7-8-9-10-11-22-34-31(35)17-12-25(3)28-15-16-29-27-14-13-26-23-24(2)18-20-32(26,4)30(27)19-21-33(28,29)5;1-3-5-7-9-10-8-6-4-2;1-3-5-6-4-2;1-2;/h24-30H,6-23H2,1-5H3,(H,34,35);3H,1,4-10H2,2H3;3-6H2,1-2H3;1-2H3;1H/t24-,25-,26?,27?,28-,29?,30?,32+,33-;;;;/m1..../s1.
What are the key properties of dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 744.37 g/mol, XLogP of 16.96, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dec-1-ene;ethane;hexane;molecular hydrogen;(4R)-N-octyl-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 171500250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).