2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C29H53NO6P+ — CID 58922847

IUPAC2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](OP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H52NO6P/c1-20(7-12-27(31)32)24-10-11-25-23-9-8-21-19-22(36-37(33,34)35-18-17-30(4,5)6)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26H,7-19H2,1-6H3,(H-,31,32,33,34)/p+1/t20-,21-,22-,23+,24-,25?,26+,28+,29-/m1/s1
InChIKeyAFPBNHQJNQTWOJ-GZIXETEXSA-O
MW542.72 g/mol
LogP6.35
Rot. Bonds10

About 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 58922847) has the molecular formula C29H53NO6P+ and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID58922847
Molecular FormulaC29H53NO6P+
Molecular Weight542.72 g/mol
Exact Mass542.36
IUPAC Name2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](OP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H52NO6P/c1-20(7-12-27(31)32)24-10-11-25-23-9-8-21-19-22(36-37(33,34)35-18-17-30(4,5)6)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26H,7-19H2,1-6H3,(H-,31,32,33,34)/p+1/t20-,21-,22-,23+,24-,25?,26+,28+,29-/m1/s1
InChIKeyAFPBNHQJNQTWOJ-GZIXETEXSA-O
XLogP6.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-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 155454248
2-[2-[[(3S,5S,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-3-yl]oxycarbonyloxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86746906
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-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 155454665
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-fluoroethoxy)-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 155454178
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]oxy-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 155454268
(4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-(3-hydroxypropoxy)-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 141021756
(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 57229303
(4R)-4-[(3S,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]pentanoic acid
CID 155454241
ethane;(4R)-4-[(3R,17R)-3-formyloxy-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;methane
CID 167510356
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-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 69298113
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857608
4-[(3R,5R,9S,10S,13R)-3-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 70834894

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 58922847) is 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](OP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AFPBNHQJNQTWOJ-GZIXETEXSA-O. The full InChI is InChI=1S/C29H52NO6P/c1-20(7-12-27(31)32)24-10-11-25-23-9-8-21-19-22(36-37(33,34)35-18-17-30(4,5)6)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26H,7-19H2,1-6H3,(H-,31,32,33,34)/p+1/t20-,21-,22-,23+,24-,25?,26+,28+,29-/m1/s1.
What are the key properties of 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 542.72 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-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]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 58922847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).