8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide

C29H49NO4 — CID 70128904

IUPAC8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide
SMILESC[C@]12CCC(=O)CC1CC(CCCCCCCC(=O)NCCO)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C29H49NO4/c1-28-14-12-22(32)19-21(28)18-20(8-6-4-3-5-7-9-26(34)30-16-17-31)27-23-10-11-25(33)29(23,2)15-13-24(27)28/h20-21,23-25,27,31,33H,3-19H2,1-2H3,(H,30,34)/t20?,21?,23-,24+,25?,27-,28-,29-/m0/s1
InChIKeyBWJLOKKKLZCPRO-XCNHRMNLSA-N
MW475.71 g/mol
LogP5.02
Rot. Bonds10

About 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide

8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide (PubChem CID 70128904) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide.

Molecular Properties

Compound Name8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide
PubChem CID70128904
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Name8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide
SMILESC[C@]12CCC(=O)CC1CC(CCCCCCCC(=O)NCCO)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C29H49NO4/c1-28-14-12-22(32)19-21(28)18-20(8-6-4-3-5-7-9-26(34)30-16-17-31)27-23-10-11-25(33)29(23,2)15-13-24(27)28/h20-21,23-25,27,31,33H,3-19H2,1-2H3,(H,30,34)/t20?,21?,23-,24+,25?,27-,28-,29-/m0/s1
InChIKeyBWJLOKKKLZCPRO-XCNHRMNLSA-N
XLogP5.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide with MolForge

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Related Compounds

8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-pentyloctanamide
CID 70129083
10-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]decanamide
CID 70126782
6-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]hexanoic acid
CID 70128209
N-(2,2-diphenylethyl)-8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
CID 70127537
N-[(4-tert-butylphenyl)methyl]-8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
CID 70127289
N-[(4-tert-butylphenyl)methyl]-8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]octanamide
CID 70127287
10-amino-9-[(1S)-1-hydroxy-7a-methyl-5-(1-methyl-4-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]-N-(2-hydroxyethyl)decanamide
CID 142045795
(5S,7R,8R,9S,10R,13R,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11868176
methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate
CID 10116829
(5S,7S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-[(E)-prop-1-enyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146487959
2-[[(4S)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-[7-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]heptyl]-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]ethanesulfonic acid
CID 170074102
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808

Frequently Asked Questions

What is the IUPAC name of 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide?
The IUPAC name of 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide (CID 70128904) is 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide.
What is the SMILES notation for 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide?
The canonical SMILES for 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide is C[C@]12CCC(=O)CC1CC(CCCCCCCC(=O)NCCO)[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide?
The InChIKey is BWJLOKKKLZCPRO-XCNHRMNLSA-N. The full InChI is InChI=1S/C29H49NO4/c1-28-14-12-22(32)19-21(28)18-20(8-6-4-3-5-7-9-26(34)30-16-17-31)27-23-10-11-25(33)29(23,2)15-13-24(27)28/h20-21,23-25,27,31,33H,3-19H2,1-2H3,(H,30,34)/t20?,21?,23-,24+,25?,27-,28-,29-/m0/s1.
What are the key properties of 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide?
8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide has a molecular weight of 475.71 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]-N-(2-hydroxyethyl)octanamide is sourced from PubChem (CID 70128904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).