[(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C26H44O10S2 — CID 10371742

IUPAC[(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESCC(C)/C=C/[C@@H](COS(=O)(=O)O)[C@H]1CCC2C3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C26H44O10S2/c1-15(2)5-6-16(14-35-37(29,30)31)18-9-10-19-17-7-8-20-24(28)22(36-38(32,33)34)11-12-25(20,3)23(17)21(27)13-26(18,19)4/h5-6,15-24,27-28H,7-14H2,1-4H3,(H,29,30,31)(H,32,33,34)/b6-5+/t16-,17?,18+,19?,20+,21?,22+,23?,24-,25-,26+/m0/s1
InChIKeyJGXKQFAUCAZKSE-BKOSSOJYSA-N
MW580.76 g/mol
LogP3.42
Rot. Bonds8

About [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 10371742) has the molecular formula C26H44O10S2 and a molecular weight of 580.76 g/mol. Its IUPAC name is [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID10371742
Molecular FormulaC26H44O10S2
Molecular Weight580.76 g/mol
Exact Mass580.24
IUPAC Name[(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESCC(C)/C=C/[C@@H](COS(=O)(=O)O)[C@H]1CCC2C3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C26H44O10S2/c1-15(2)5-6-16(14-35-37(29,30)31)18-9-10-19-17-7-8-20-24(28)22(36-38(32,33)34)11-12-25(20,3)23(17)21(27)13-26(18,19)4/h5-6,15-24,27-28H,7-14H2,1-4H3,(H,29,30,31)(H,32,33,34)/b6-5+/t16-,17?,18+,19?,20+,21?,22+,23?,24-,25-,26+/m0/s1
InChIKeyJGXKQFAUCAZKSE-BKOSSOJYSA-N
XLogP3.42
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 10371742) is [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(C)/C=C/[C@@H](COS(=O)(=O)O)[C@H]1CCC2C3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is JGXKQFAUCAZKSE-BKOSSOJYSA-N. The full InChI is InChI=1S/C26H44O10S2/c1-15(2)5-6-16(14-35-37(29,30)31)18-9-10-19-17-7-8-20-24(28)22(36-38(32,33)34)11-12-25(20,3)23(17)21(27)13-26(18,19)4/h5-6,15-24,27-28H,7-14H2,1-4H3,(H,29,30,31)(H,32,33,34)/b6-5+/t16-,17?,18+,19?,20+,21?,22+,23?,24-,25-,26+/m0/s1.
What are the key properties of [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 580.76 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,10S,11S,13S,17R)-4,11-dihydroxy-10,13-dimethyl-17-[(E,2R)-5-methyl-1-sulfooxyhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 10371742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).