2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid

C27H47NO5S — CID 75180851

IUPAC2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid
SMILESCC(CCC(=O)N(C)CCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)
InChIKeyMFDHSRQWKNAICJ-UHFFFAOYSA-N
MW497.74 g/mol
LogP4.77
Rot. Bonds7

About 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid

2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid (PubChem CID 75180851) has the molecular formula C27H47NO5S and a molecular weight of 497.74 g/mol. Its IUPAC name is 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid
PubChem CID75180851
Molecular FormulaC27H47NO5S
Molecular Weight497.74 g/mol
Exact Mass497.32
IUPAC Name2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid
SMILESCC(CCC(=O)N(C)CCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)
InChIKeyMFDHSRQWKNAICJ-UHFFFAOYSA-N
XLogP4.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.74
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid with MolForge

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Related Compounds

2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]-methylamino]ethanesulfonic acid
CID 22853493
2-[cyclohexyl-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 172517838
2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid
CID 172517926
2-[[(4S)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 92974083
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 71464043
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-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]pentanoyl]amino]ethanesulfonic acid
CID 124914663
Taurolithocholic acid sodium salt
CID 6331437
sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 54608445
1-[4-(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)pentanoylamino]propane-2-sulfonic acid
CID 172517628
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
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-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 6604247

Frequently Asked Questions

What is the IUPAC name of 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid (CID 75180851) is 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid is CC(CCC(=O)N(C)CCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid?
The InChIKey is MFDHSRQWKNAICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33).
What are the key properties of 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid?
2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid has a molecular weight of 497.74 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(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)pentanoyl-methylamino]ethanesulfonic acid is sourced from PubChem (CID 75180851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).