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

C27H47NO6S — CID 22853493

IUPAC2-[[(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
SMILESC[C@H](CCC(=O)N(C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C27H47NO6S/c1-17(5-10-25(31)28(4)13-14-35(32,33)34)21-8-9-22-20-7-6-18-15-19(29)11-12-26(18,2)23(20)16-24(30)27(21,22)3/h17-24,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKeyXCQDQQXFEPSKAJ-WOQNRYAJSA-N
MW513.74 g/mol
LogP3.74
Rot. Bonds7

About 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

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 (PubChem CID 22853493) has the molecular formula C27H47NO6S and a molecular weight of 513.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID22853493
Molecular FormulaC27H47NO6S
Molecular Weight513.74 g/mol
Exact Mass513.31
IUPAC Name2-[[(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
SMILESC[C@H](CCC(=O)N(C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C27H47NO6S/c1-17(5-10-25(31)28(4)13-14-35(32,33)34)21-8-9-22-20-7-6-18-15-19(29)11-12-26(18,2)23(20)16-24(30)27(21,22)3/h17-24,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKeyXCQDQQXFEPSKAJ-WOQNRYAJSA-N
XLogP3.74
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.74
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

sodium 2-[[(4R)-4-[(3R,10S,12S,13R,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]ethanesulfonate
CID 23683845
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
2-[[(4R)-4-[(3R,5R,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]-nitrosoamino]ethanesulfonic acid
CID 101356719
2-[(2-amino-2-oxoethyl)-[4-(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]amino]ethanesulfonic acid
CID 172517540
2-[[(4R)-4-[(3R,5R,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]-(oxan-4-yl)amino]ethanesulfonic acid
CID 172517522
2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14R,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]amino]ethanesulfonic acid
CID 124903322
(5R)-5-[(3R,10S,12S,13R,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]hexan-2-one
CID 58422808
5-[(3R,5R,8R,9S,10S,12S,13R,14S)-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]hexan-2-one
CID 158724092
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-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]pentanoic acid
CID 140609403
(4R)-4-[(3R,9S,12S,14S)-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]pentanoic acid
CID 126672053
4-[(3R,12S)-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]pentanoic acid
CID 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-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]pentanoic acid
CID 162523132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCC(=O)N(C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of 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?
The InChIKey is XCQDQQXFEPSKAJ-WOQNRYAJSA-N. The full InChI is InChI=1S/C27H47NO6S/c1-17(5-10-25(31)28(4)13-14-35(32,33)34)21-8-9-22-20-7-6-18-15-19(29)11-12-26(18,2)23(20)16-24(30)27(21,22)3/h17-24,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 513.74 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22853493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).