[5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid

C29H52NO5P — CID 156817803

IUPAC[5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid
SMILESCC(CCC(=O)NCC[C@@H](C)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC21C)CP(=O)(O)O
InChIInChI=1S/C29H52NO5P/c1-19(18-36(33,34)35)8-11-26(32)30-16-13-20(2)22-9-10-23-27-24(12-15-29(22,23)4)28(3)14-6-5-7-21(28)17-25(27)31/h19-25,27,31H,5-18H2,1-4H3,(H,30,32)(H2,33,34,35)/t19?,20-,21?,22?,23?,24?,25?,27?,28?,29?/m1/s1
InChIKeyCZUGFMGAJZANMB-PPJPOJCNSA-N
MW525.71 g/mol
LogP5.74
Rot. Bonds9

About [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid

[5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid (PubChem CID 156817803) has the molecular formula C29H52NO5P and a molecular weight of 525.71 g/mol. Its IUPAC name is [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid.

Molecular Properties

Compound Name[5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid
PubChem CID156817803
Molecular FormulaC29H52NO5P
Molecular Weight525.71 g/mol
Exact Mass525.36
IUPAC Name[5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid
SMILESCC(CCC(=O)NCC[C@@H](C)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC21C)CP(=O)(O)O
InChIInChI=1S/C29H52NO5P/c1-19(18-36(33,34)35)8-11-26(32)30-16-13-20(2)22-9-10-23-27-24(12-15-29(22,23)4)28(3)14-6-5-7-21(28)17-25(27)31/h19-25,27,31H,5-18H2,1-4H3,(H,30,32)(H2,33,34,35)/t19?,20-,21?,22?,23?,24?,25?,27?,28?,29?/m1/s1
InChIKeyCZUGFMGAJZANMB-PPJPOJCNSA-N
XLogP5.74
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid with MolForge

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Related Compounds

(4R)-4-(7-hydroxy-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-propylpentanamide
CID 167055099
2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-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 121245602
sodium 2-[[(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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]ethanesulfonate
CID 118716214
(4S)-4-[(5S,7R,8R,9R,10S,13R,14R,17R)-7-hydroxy-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 7173530
4-[(10S,13R)-7-hydroxy-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 177196195
(4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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 22827124
(4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-(7-hydroxy-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 171797260
(4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-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 171797263
2-[[(4R)-4-[(3R,7S,9S,10S,13R,17R)-7-hydroxy-3-[[(4R)-4-[(7S,8R,10S,13R,17R)-7-hydroxy-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]-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 170074496
10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 22267037
(5S,8R,9S,10S,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]phenanthren-7-ol
CID 142797493
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid?
The IUPAC name of [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid (CID 156817803) is [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid.
What is the SMILES notation for [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid?
The canonical SMILES for [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid is CC(CCC(=O)NCC[C@@H](C)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC21C)CP(=O)(O)O.
What is the InChIKey of [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid?
The InChIKey is CZUGFMGAJZANMB-PPJPOJCNSA-N. The full InChI is InChI=1S/C29H52NO5P/c1-19(18-36(33,34)35)8-11-26(32)30-16-13-20(2)22-9-10-23-27-24(12-15-29(22,23)4)28(3)14-6-5-7-21(28)17-25(27)31/h19-25,27,31H,5-18H2,1-4H3,(H,30,32)(H2,33,34,35)/t19?,20-,21?,22?,23?,24?,25?,27?,28?,29?/m1/s1.
What are the key properties of [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid?
[5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid has a molecular weight of 525.71 g/mol, XLogP of 5.74, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]amino]-2-methyl-5-oxopentyl]phosphonic acid is sourced from PubChem (CID 156817803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).