azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C32H51NO5S — CID 11969949

IUPACazane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCc1ccc(S(=O)(=O)OCC2CC[C@]3(C)C4CCC5(C)C(CCC5[C@H](C)CCC(=O)O)[C@@H]4CC[C@@H]3C2)cc1.N
InChIInChI=1S/C32H48O5S.H3N/c1-21-5-9-25(10-6-21)38(35,36)37-20-23-15-17-31(3)24(19-23)8-11-26-28-13-12-27(22(2)7-14-30(33)34)32(28,4)18-16-29(26)31;/h5-6,9-10,22-24,26-29H,7-8,11-20H2,1-4H3,(H,33,34);1H3/t22-,23?,24-,26+,27?,28?,29?,31+,32?;/m1./s1
InChIKeyPSVDIRYBAUQYNL-OSYNIIKVSA-N
MW561.83 g/mol
LogP7.64
Rot. Bonds8

About azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 11969949) has the molecular formula C32H51NO5S and a molecular weight of 561.83 g/mol. Its IUPAC name is azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Nameazane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID11969949
Molecular FormulaC32H51NO5S
Molecular Weight561.83 g/mol
Exact Mass561.35
IUPAC Nameazane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCc1ccc(S(=O)(=O)OCC2CC[C@]3(C)C4CCC5(C)C(CCC5[C@H](C)CCC(=O)O)[C@@H]4CC[C@@H]3C2)cc1.N
InChIInChI=1S/C32H48O5S.H3N/c1-21-5-9-25(10-6-21)38(35,36)37-20-23-15-17-31(3)24(19-23)8-11-26-28-13-12-27(22(2)7-14-30(33)34)32(28,4)18-16-29(26)31;/h5-6,9-10,22-24,26-29H,7-8,11-20H2,1-4H3,(H,33,34);1H3/t22-,23?,24-,26+,27?,28?,29?,31+,32?;/m1./s1
InChIKeyPSVDIRYBAUQYNL-OSYNIIKVSA-N
XLogP7.64
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 11969949) is azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is Cc1ccc(S(=O)(=O)OCC2CC[C@]3(C)C4CCC5(C)C(CCC5[C@H](C)CCC(=O)O)[C@@H]4CC[C@@H]3C2)cc1.N.
What is the InChIKey of azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is PSVDIRYBAUQYNL-OSYNIIKVSA-N. The full InChI is InChI=1S/C32H48O5S.H3N/c1-21-5-9-25(10-6-21)38(35,36)37-20-23-15-17-31(3)24(19-23)8-11-26-28-13-12-27(22(2)7-14-30(33)34)32(28,4)18-16-29(26)31;/h5-6,9-10,22-24,26-29H,7-8,11-20H2,1-4H3,(H,33,34);1H3/t22-,23?,24-,26+,27?,28?,29?,31+,32?;/m1./s1.
What are the key properties of azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 561.83 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 11969949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).