2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide

C34H53NO3 — CID 20697566

IUPAC2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
SMILESCC1CC2CC(NC(=O)c3ccccc3CO)CCC2(C)C2CC(C)C3(C)C(C(C)CCCO)CCC3C12
InChIInChI=1S/C34H53NO3/c1-21(9-8-16-36)28-12-13-29-31-22(2)17-25-19-26(35-32(38)27-11-7-6-10-24(27)20-37)14-15-33(25,4)30(31)18-23(3)34(28,29)5/h6-7,10-11,21-23,25-26,28-31,36-37H,8-9,12-20H2,1-5H3,(H,35,38)
InChIKeyLSZHXCZOMAYGJM-UHFFFAOYSA-N
MW523.80 g/mol
LogP6.84
Rot. Bonds7

About 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide

2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide (PubChem CID 20697566) has the molecular formula C34H53NO3 and a molecular weight of 523.80 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
PubChem CID20697566
Molecular FormulaC34H53NO3
Molecular Weight523.80 g/mol
Exact Mass523.40
IUPAC Name2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
SMILESCC1CC2CC(NC(=O)c3ccccc3CO)CCC2(C)C2CC(C)C3(C)C(C(C)CCCO)CCC3C12
InChIInChI=1S/C34H53NO3/c1-21(9-8-16-36)28-12-13-29-31-22(2)17-25-19-26(35-32(38)27-11-7-6-10-24(27)20-37)14-15-33(25,4)30(31)18-23(3)34(28,29)5/h6-7,10-11,21-23,25-26,28-31,36-37H,8-9,12-20H2,1-5H3,(H,35,38)
InChIKeyLSZHXCZOMAYGJM-UHFFFAOYSA-N
XLogP6.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide with MolForge

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Related Compounds

(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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 22897845
(2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-7-[(2-amino-3-phenylpropanoyl)amino]-17-[(2R)-5-hydroxypentan-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]-3-phenylpropanamide
CID 126706852
(2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-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]-3-phenylpropanamide
CID 90448121
(2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 59935459
(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-1-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-17-[(2R)-5-hydroxypentan-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]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
CID 101352462
2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid
CID 59920013
sodium (4R)-4-[(3S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4-tert-butylbenzoyl)amino]-7,12-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 102342485
(3R,5R,7R,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 45040214
N-[3-[4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 129237959
2-(1-adamantyl)acetic acid;4-(3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 54169442
(8R,9S,10S,13R,14S,17R)-3,7,10,12,13-pentamethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59886228
benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-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]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride
CID 169122339

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide?
The IUPAC name of 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide (CID 20697566) is 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide is CC1CC2CC(NC(=O)c3ccccc3CO)CCC2(C)C2CC(C)C3(C)C(C(C)CCCO)CCC3C12.
What is the InChIKey of 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide?
The InChIKey is LSZHXCZOMAYGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO3/c1-21(9-8-16-36)28-12-13-29-31-22(2)17-25-19-26(35-32(38)27-11-7-6-10-24(27)20-37)14-15-33(25,4)30(31)18-23(3)34(28,29)5/h6-7,10-11,21-23,25-26,28-31,36-37H,8-9,12-20H2,1-5H3,(H,35,38).
What are the key properties of 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide?
2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide has a molecular weight of 523.80 g/mol, XLogP of 6.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[17-(5-hydroxypentan-2-yl)-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide is sourced from PubChem (CID 20697566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).