[(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate

C36H52O9S2-2 — CID 59950544

IUPAC[(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate
SMILESCC1=CCCC(C)(C)[C@@H]1CC[C@]1(C)C(O)CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@]2(C)c3c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c3CC12
InChIInChI=1S/C36H54O9S2/c1-22-9-8-16-32(2,3)24(22)12-17-35(6)28-13-18-34(5)27(33(28,4)20-15-30(35)37)14-19-36(7)29(34)21-23-25(44-46(38,39)40)10-11-26(31(23)36)45-47(41,42)43/h9-11,24,27-30,37H,8,12-21H2,1-7H3,(H,38,39,40)(H,41,42,43)/p-2/t24-,27?,28?,29?,30?,33-,34-,35+,36+/m1/s1
InChIKeyXZKHQDQDFHRSSI-OBDPVNPWSA-L
MW692.94 g/mol
LogP6.95
Rot. Bonds7

About [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate

[(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate (PubChem CID 59950544) has the molecular formula C36H52O9S2-2 and a molecular weight of 692.94 g/mol. Its IUPAC name is [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate.

Molecular Properties

Compound Name[(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate
PubChem CID59950544
Molecular FormulaC36H52O9S2-2
Molecular Weight692.94 g/mol
Exact Mass692.31
IUPAC Name[(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate
SMILESCC1=CCCC(C)(C)[C@@H]1CC[C@]1(C)C(O)CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@]2(C)c3c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c3CC12
InChIInChI=1S/C36H54O9S2/c1-22-9-8-16-32(2,3)24(22)12-17-35(6)28-13-18-34(5)27(33(28,4)20-15-30(35)37)14-19-36(7)29(34)21-23-25(44-46(38,39)40)10-11-26(31(23)36)45-47(41,42)43/h9-11,24,27-30,37H,8,12-21H2,1-7H3,(H,38,39,40)(H,41,42,43)/p-2/t24-,27?,28?,29?,30?,33-,34-,35+,36+/m1/s1
InChIKeyXZKHQDQDFHRSSI-OBDPVNPWSA-L
XLogP6.95
TPSA153.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate?
The IUPAC name of [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate (CID 59950544) is [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate.
What is the SMILES notation for [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate?
The canonical SMILES for [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate is CC1=CCCC(C)(C)[C@@H]1CC[C@]1(C)C(O)CC[C@@]2(C)C1CC[C@]1(C)C2CC[C@]2(C)c3c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c3CC12.
What is the InChIKey of [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate?
The InChIKey is XZKHQDQDFHRSSI-OBDPVNPWSA-L. The full InChI is InChI=1S/C36H54O9S2/c1-22-9-8-16-32(2,3)24(22)12-17-35(6)28-13-18-34(5)27(33(28,4)20-15-30(35)37)14-19-36(7)29(34)21-23-25(44-46(38,39)40)10-11-26(31(23)36)45-47(41,42)43/h9-11,24,27-30,37H,8,12-21H2,1-7H3,(H,38,39,40)(H,41,42,43)/p-2/t24-,27?,28?,29?,30?,33-,34-,35+,36+/m1/s1.
What are the key properties of [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate?
[(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate has a molecular weight of 692.94 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,6aS,11bR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfonatooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] sulfate is sourced from PubChem (CID 59950544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).