[(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate — IUPAC name, SMILES, InChIKey & properties

Name: [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate

[(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate (PubChem CID 22832854) has the molecular formula C50H82O24S and a molecular weight of 1099.25 g/mol. Its IUPAC name is [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate.

Molecular Properties

Compound Name	[(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate
PubChem CID	22832854
Molecular Formula	C50H82O24S
Molecular Weight	1099.25 g/mol
Exact Mass	1098.49
IUPAC Name	[(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate
SMILES	CC(C)CC(=O)C[C@](C)(O)[C@H]1CCC2C3C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6O)C(OC6OC(C)C(O)C(O)C6O)C5O)C4O)C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C
InChI	InChI=1S/C50H82O24S/c1-20(2)14-23(52)17-50(7,62)32-9-8-26-25-16-29(28-15-24(74-75(63,64)65)10-12-48(28,5)27(25)11-13-49(26,32)6)69-47-41(61)43(34(54)22(4)68-47)73-44-40(60)42(72-45-38(58)36(56)33(53)21(3)67-45)31(19-66-44)71-46-39(59)37(57)35(55)30(18-51)70-46/h11,20-22,24-26,28-47,51,53-62H,8-10,12-19H2,1-7H3,(H,63,64,65)/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-,50-/m0/s1
InChIKey	IPLMBJOVHYVGPR-YGCOYHIDSA-N
XLogP	-1.53
TPSA	377.04 Å²
H-Bond Donors	12
H-Bond Acceptors	23
Rotatable Bonds	16
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.25
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	12
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'}

Analyze [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate?

The IUPAC name of [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate (CID 22832854) is [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate.

What is the SMILES notation for [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate?

The canonical SMILES for [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate is CC(C)CC(=O)C[C@](C)(O)[C@H]1CCC2C3C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6O)C(OC6OC(C)C(O)C(O)C6O)C5O)C4O)C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate?

The InChIKey is IPLMBJOVHYVGPR-YGCOYHIDSA-N. The full InChI is InChI=1S/C50H82O24S/c1-20(2)14-23(52)17-50(7,62)32-9-8-26-25-16-29(28-15-24(74-75(63,64)65)10-12-48(28,5)27(25)11-13-49(26,32)6)69-47-41(61)43(34(54)22(4)68-47)73-44-40(60)42(72-45-38(58)36(56)33(53)21(3)67-45)31(19-66-44)71-46-39(59)37(57)35(55)30(18-51)70-46/h11,20-22,24-26,28-47,51,53-62H,8-10,12-19H2,1-7H3,(H,63,64,65)/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-,50-/m0/s1.

What are the key properties of [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate?

Where does this data come from?

All data for [(3S,6S,10S,13S,17S)-6-[3,5-dihydroxy-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-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] hydrogen sulfate is sourced from PubChem (CID 22832854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).