(5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide

C33H57NO3 — CID 122596704

IUPAC(5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide
SMILESCC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCCC(=O)NC4CCCCC4)C3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C33H57NO3/c1-5-24-28-20-23(35)16-18-33(28,4)27-17-19-32(3)25(14-15-26(32)30(27)31(24)37)21(2)10-9-13-29(36)34-22-11-7-6-8-12-22/h21-28,30-31,35,37H,5-20H2,1-4H3,(H,34,36)/t21-,23-,24-,25-,26+,27+,28?,30?,31?,32?,33-/m1/s1
InChIKeyVGECUHLPGDQRSU-CYVABWNFSA-N
MW515.82 g/mol
LogP6.87
Rot. Bonds7

About (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide

(5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide (PubChem CID 122596704) has the molecular formula C33H57NO3 and a molecular weight of 515.82 g/mol. Its IUPAC name is (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide.

Molecular Properties

Compound Name(5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide
PubChem CID122596704
Molecular FormulaC33H57NO3
Molecular Weight515.82 g/mol
Exact Mass515.43
IUPAC Name(5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide
SMILESCC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCCC(=O)NC4CCCCC4)C3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C33H57NO3/c1-5-24-28-20-23(35)16-18-33(28,4)27-17-19-32(3)25(14-15-26(32)30(27)31(24)37)21(2)10-9-13-29(36)34-22-11-7-6-8-12-22/h21-28,30-31,35,37H,5-20H2,1-4H3,(H,34,36)/t21-,23-,24-,25-,26+,27+,28?,30?,31?,32?,33-/m1/s1
InChIKeyVGECUHLPGDQRSU-CYVABWNFSA-N
XLogP6.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.82
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide with MolForge

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Related Compounds

(6R)-6-[(3R,5S,6R,7R,10S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 118549200
cis-(1R,2S)-2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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]cyclohexane-1-sulfonic acid
CID 172517772
(4R)-4-[(3R,5S,6R,7R,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-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 155982224
(5R)-5-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 134214576
(5R)-5-[(3R,5S,6R,7S,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 160977220
(4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-dihydroxy-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 121428866
(4R)-4-[(3R,5S,6S,7S,10S,13R)-6-ethyl-3,7-dihydroxy-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 164776649
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-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 25217836
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-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 129126625
(4R)-4-[(3S,5S,6R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 129315228
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-3,7-dihydroxy-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 130449914
methyl (4R)-4-[(3R,6R,7R,10S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 121374023

Frequently Asked Questions

What is the IUPAC name of (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide?
The IUPAC name of (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide (CID 122596704) is (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide.
What is the SMILES notation for (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide?
The canonical SMILES for (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide is CC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCCC(=O)NC4CCCCC4)C3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide?
The InChIKey is VGECUHLPGDQRSU-CYVABWNFSA-N. The full InChI is InChI=1S/C33H57NO3/c1-5-24-28-20-23(35)16-18-33(28,4)27-17-19-32(3)25(14-15-26(32)30(27)31(24)37)21(2)10-9-13-29(36)34-22-11-7-6-8-12-22/h21-28,30-31,35,37H,5-20H2,1-4H3,(H,34,36)/t21-,23-,24-,25-,26+,27+,28?,30?,31?,32?,33-/m1/s1.
What are the key properties of (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide?
(5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide has a molecular weight of 515.82 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-cyclohexyl-5-[(3R,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanamide is sourced from PubChem (CID 122596704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).