[(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C27H48O10S — CID 23637251

IUPAC[(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)C(O)C2[C@]3(O)CC(O)C4[C@@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H48O10S/c1-14(13-28)6-5-7-15(2)19-22(31)23(32)24-26(19,4)11-9-18-25(3)10-8-17(37-38(34,35)36)21(30)20(25)16(29)12-27(18,24)33/h14-24,28-33H,5-13H2,1-4H3,(H,34,35,36)/t14-,15+,16?,17-,18?,19-,20?,21-,22+,23?,24?,25+,26+,27-/m0/s1
InChIKeyBLKZAABVICSXJB-QFYATRKHSA-N
MW564.74 g/mol
LogP1.27
Rot. Bonds8

About [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 23637251) has the molecular formula C27H48O10S and a molecular weight of 564.74 g/mol. Its IUPAC name is [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID23637251
Molecular FormulaC27H48O10S
Molecular Weight564.74 g/mol
Exact Mass564.30
IUPAC Name[(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)C(O)C2[C@]3(O)CC(O)C4[C@@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H48O10S/c1-14(13-28)6-5-7-15(2)19-22(31)23(32)24-26(19,4)11-9-18-25(3)10-8-17(37-38(34,35)36)21(30)20(25)16(29)12-27(18,24)33/h14-24,28-33H,5-13H2,1-4H3,(H,34,35,36)/t14-,15+,16?,17-,18?,19-,20?,21-,22+,23?,24?,25+,26+,27-/m0/s1
InChIKeyBLKZAABVICSXJB-QFYATRKHSA-N
XLogP1.27
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 51.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 23637251) is [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)C(O)C2[C@]3(O)CC(O)C4[C@@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is BLKZAABVICSXJB-QFYATRKHSA-N. The full InChI is InChI=1S/C27H48O10S/c1-14(13-28)6-5-7-15(2)19-22(31)23(32)24-26(19,4)11-9-18-25(3)10-8-17(37-38(34,35)36)21(30)20(25)16(29)12-27(18,24)33/h14-24,28-33H,5-13H2,1-4H3,(H,34,35,36)/t14-,15+,16?,17-,18?,19-,20?,21-,22+,23?,24?,25+,26+,27-/m0/s1.
What are the key properties of [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 564.74 g/mol, XLogP of 1.27, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,8S,10S,13R,16R,17R)-4,6,8,15,16-pentahydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 23637251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).