sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate — IUPAC name, SMILES, InChIKey & properties

Name: sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 22832940) has the molecular formula C49H79NaO23S and a molecular weight of 1091.20 g/mol. Its IUPAC name is sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

Compound Name	sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
PubChem CID	22832940
Molecular Formula	C49H79NaO23S
Molecular Weight	1091.20 g/mol
Exact Mass	1090.46
IUPAC Name	sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES	CC(C)CC(=O)C[C@](C)(O)[C@H]1CCC2C3C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OCC(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+]
InChI	InChI=1S/C49H80O23S.Na/c1-20(2)14-23(50)17-49(7,60)32-9-8-26-25-16-30(28-15-24(72-73(61,62)63)10-12-47(28,5)27(25)11-13-48(26,32)6)68-45-40(59)41(34(53)22(4)67-45)70-46-42(71-44-39(58)37(56)33(52)21(3)66-44)36(55)31(19-65-46)69-43-38(57)35(54)29(51)18-64-43;/h11,20-22,24-26,28-46,51-60H,8-10,12-19H2,1-7H3,(H,61,62,63);/q;+1/p-1/t21?,22?,24-,25?,26?,28?,29?,30-,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47+,48-,49-;/m0./s1
InChIKey	UJMJWAUUDWTWPM-WWPGAMCWSA-M
XLogP	-4.23
TPSA	359.64 Å²
H-Bond Donors	10
H-Bond Acceptors	23
Rotatable Bonds	15
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.20
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The IUPAC name of sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate (CID 22832940) is sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate.

What is the SMILES notation for sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The canonical SMILES for sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is CC(C)CC(=O)C[C@](C)(O)[C@H]1CCC2C3C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OCC(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+].

What is the InChIKey of sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

The InChIKey is UJMJWAUUDWTWPM-WWPGAMCWSA-M. The full InChI is InChI=1S/C49H80O23S.Na/c1-20(2)14-23(50)17-49(7,60)32-9-8-26-25-16-30(28-15-24(72-73(61,62)63)10-12-47(28,5)27(25)11-13-48(26,32)6)68-45-40(59)41(34(53)22(4)67-45)70-46-42(71-44-39(58)37(56)33(52)21(3)66-44)36(55)31(19-65-46)69-43-38(57)35(54)29(51)18-64-43;/h11,20-22,24-26,28-46,51-60H,8-10,12-19H2,1-7H3,(H,61,62,63);/q;+1/p-1/t21?,22?,24-,25?,26?,28?,29?,30-,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47+,48-,49-;/m0./s1.

What are the key properties of sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate?

Where does this data come from?

All data for sodium [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 22832940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).