(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one

C28H30N2O3 — CID 118291355

IUPAC(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3[nH]nc(-c4cccc(CCCO)c4)c3CC[C@@H]12
InChIInChI=1S/C28H30N2O3/c1-18-24-13-12-23-25(20-9-5-7-19(15-20)8-6-14-31)29-30-27(23)28(24,16-21(17-32)26(18)33)22-10-3-2-4-11-22/h2-5,7,9-11,15,17-18,24,31-32H,6,8,12-14,16H2,1H3,(H,29,30)/b21-17-/t18-,24-,28+/m0/s1
InChIKeyOKSCDDMLKHFLFX-ODEDAJSCSA-N
MW442.56 g/mol
LogP4.90
Rot. Bonds5

About (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one

(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one (PubChem CID 118291355) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
PubChem CID118291355
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3[nH]nc(-c4cccc(CCCO)c4)c3CC[C@@H]12
InChIInChI=1S/C28H30N2O3/c1-18-24-13-12-23-25(20-9-5-7-19(15-20)8-6-14-31)29-30-27(23)28(24,16-21(17-32)26(18)33)22-10-3-2-4-11-22/h2-5,7,9-11,15,17-18,24,31-32H,6,8,12-14,16H2,1H3,(H,29,30)/b21-17-/t18-,24-,28+/m0/s1
InChIKeyOKSCDDMLKHFLFX-ODEDAJSCSA-N
XLogP4.90
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one (CID 118291355) is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one is C[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3[nH]nc(-c4cccc(CCCO)c4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one?
The InChIKey is OKSCDDMLKHFLFX-ODEDAJSCSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18-24-13-12-23-25(20-9-5-7-19(15-20)8-6-14-31)29-30-27(23)28(24,16-21(17-32)26(18)33)22-10-3-2-4-11-22/h2-5,7,9-11,15,17-18,24,31-32H,6,8,12-14,16H2,1H3,(H,29,30)/b21-17-/t18-,24-,28+/m0/s1.
What are the key properties of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one?
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one has a molecular weight of 442.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 118291355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).