2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

C26H45NO7S — CID 22303101

IUPAC2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@]3(O)CCC4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C26H45NO7S/c1-16(4-7-23(30)27-12-13-35(32,33)34)19-5-6-20-25(19,3)22(29)15-21-24(2)10-9-18(28)14-17(24)8-11-26(20,21)31/h16-22,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17?,18?,19-,20-,21-,22?,24+,25-,26-/m1/s1
InChIKeyQZTRRTOMKSKXLP-JSZVBTCCSA-N
MW515.71 g/mol
LogP2.51
Rot. Bonds7

About 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 22303101) has the molecular formula C26H45NO7S and a molecular weight of 515.71 g/mol. Its IUPAC name is 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
PubChem CID22303101
Molecular FormulaC26H45NO7S
Molecular Weight515.71 g/mol
Exact Mass515.29
IUPAC Name2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@]3(O)CCC4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C26H45NO7S/c1-16(4-7-23(30)27-12-13-35(32,33)34)19-5-6-20-25(19,3)22(29)15-21-24(2)10-9-18(28)14-17(24)8-11-26(20,21)31/h16-22,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17?,18?,19-,20-,21-,22?,24+,25-,26-/m1/s1
InChIKeyQZTRRTOMKSKXLP-JSZVBTCCSA-N
XLogP2.51
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 124823768
2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 9499021
2-[4-(3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
CID 5228190
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
2-[[(4R)-4-[(3R,5R,7R,8S,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 124897364
2-[[(4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 99566013
2-[[(4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 46783527
2-[[(4R)-4-[(3R,5S,7S,10S,12S,13R,17R)-3,7,12-trihydroxy-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 21252258
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-[[(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-[(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
2-[[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 87272141

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (CID 22303101) is 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@]3(O)CCC4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.
What is the InChIKey of 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The InChIKey is QZTRRTOMKSKXLP-JSZVBTCCSA-N. The full InChI is InChI=1S/C26H45NO7S/c1-16(4-7-23(30)27-12-13-35(32,33)34)19-5-6-20-25(19,3)22(29)15-21-24(2)10-9-18(28)14-17(24)8-11-26(20,21)31/h16-22,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17?,18?,19-,20-,21-,22?,24+,25-,26-/m1/s1.
What are the key properties of 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 515.71 g/mol, XLogP of 2.51, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(8S,9R,10S,13R,14R,17R)-3,8,12-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 22303101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).