(5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene

C50H71O8PS3 — CID 162235802

IUPAC(5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCCS(=O)(=O)C(C)(C)C)CC[C@@H]23)CC(O)CC1O.C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)CC(OS)CC1OS
InChIInChI=1S/C29H48O5S.C21H23O3PS2/c1-20-23(18-24(30)19-27(20)31)12-11-22-10-9-15-29(6)25(13-14-26(22)29)21(2)34-16-7-8-17-35(32,33)28(3,4)5;1-16-17(14-18(23-26)15-21(16)24-27)12-13-25(22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h11-12,21,24-27,30-31H,1,7-10,13-19H2,2-6H3;2-12,18,21,26-27H,1,13-15H2/b22-11+,23-12-;17-12-/t21-,24?,25-,26+,27?,29-;/m1./s1
InChIKeyZWAQBEJNMNWUHH-AUKKQUTCSA-N
MW927.28 g/mol
LogP10.26
Rot. Bonds14

About (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene

(5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene (PubChem CID 162235802) has the molecular formula C50H71O8PS3 and a molecular weight of 927.28 g/mol. Its IUPAC name is (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene.

Molecular Properties

Compound Name(5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
PubChem CID162235802
Molecular FormulaC50H71O8PS3
Molecular Weight927.28 g/mol
Exact Mass926.40
IUPAC Name(5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCCS(=O)(=O)C(C)(C)C)CC[C@@H]23)CC(O)CC1O.C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)CC(OS)CC1OS
InChIInChI=1S/C29H48O5S.C21H23O3PS2/c1-20-23(18-24(30)19-27(20)31)12-11-22-10-9-15-29(6)25(13-14-26(22)29)21(2)34-16-7-8-17-35(32,33)28(3,4)5;1-16-17(14-18(23-26)15-21(16)24-27)12-13-25(22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h11-12,21,24-27,30-31H,1,7-10,13-19H2,2-6H3;2-12,18,21,26-27H,1,13-15H2/b22-11+,23-12-;17-12-/t21-,24?,25-,26+,27?,29-;/m1./s1
InChIKeyZWAQBEJNMNWUHH-AUKKQUTCSA-N
XLogP10.26
TPSA119.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.28
LogP ≤ 510.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene with MolForge

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Related Compounds

5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90731744
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91583842
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6398761
trans-(1R,3S,5E)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 12019456
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4,5-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 101018468
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4,4-dichloro-5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177483736
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4,6-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10367721
bis((7aR)-7a-methyl-1-[2,6,10-trimethyl-2,10-bis(trimethylsilyloxy)undecan-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one);(3R)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol;(3S,5Z)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;tert-butyl-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-dimethylsilane;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 161274371
[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
CID 18736950
trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
CID 122493181
(7R)-7-[(4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-phenyloctan-3-one
CID 11511738
5-[2-[(1R,3aS,7aR)-1-[(2R)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90702723

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene?
The IUPAC name of (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene (CID 162235802) is (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene.
What is the SMILES notation for (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene?
The canonical SMILES for (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCCS(=O)(=O)C(C)(C)C)CC[C@@H]23)CC(O)CC1O.C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)CC(OS)CC1OS.
What is the InChIKey of (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene?
The InChIKey is ZWAQBEJNMNWUHH-AUKKQUTCSA-N. The full InChI is InChI=1S/C29H48O5S.C21H23O3PS2/c1-20-23(18-24(30)19-27(20)31)12-11-22-10-9-15-29(6)25(13-14-26(22)29)21(2)34-16-7-8-17-35(32,33)28(3,4)5;1-16-17(14-18(23-26)15-21(16)24-27)12-13-25(22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h11-12,21,24-27,30-31H,1,7-10,13-19H2,2-6H3;2-12,18,21,26-27H,1,13-15H2/b22-11+,23-12-;17-12-/t21-,24?,25-,26+,27?,29-;/m1./s1.
What are the key properties of (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene?
(5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene has a molecular weight of 927.28 g/mol, XLogP of 10.26, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene is sourced from PubChem (CID 162235802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).