(6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol

C22H26INO — CID 57104501

IUPAC(6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol
SMILESCCCCN1Cc2cc(C)ccc2[C@@H]2c3cc(O)c(I)cc3CC[C@H]21
InChIInChI=1S/C22H26INO/c1-3-4-9-24-13-16-10-14(2)5-7-17(16)22-18-12-21(25)19(23)11-15(18)6-8-20(22)24/h5,7,10-12,20,22,25H,3-4,6,8-9,13H2,1-2H3/t20-,22-/m1/s1
InChIKeyQVQVISNIHDGYEL-IFMALSPDSA-N
MW447.36 g/mol
LogP5.37
Rot. Bonds3

About (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol

(6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol (PubChem CID 57104501) has the molecular formula C22H26INO and a molecular weight of 447.36 g/mol. Its IUPAC name is (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol.

Molecular Properties

Compound Name(6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol
PubChem CID57104501
Molecular FormulaC22H26INO
Molecular Weight447.36 g/mol
Exact Mass447.11
IUPAC Name(6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol
SMILESCCCCN1Cc2cc(C)ccc2[C@@H]2c3cc(O)c(I)cc3CC[C@H]21
InChIInChI=1S/C22H26INO/c1-3-4-9-24-13-16-10-14(2)5-7-17(16)22-18-12-21(25)19(23)11-15(18)6-8-20(22)24/h5,7,10-12,20,22,25H,3-4,6,8-9,13H2,1-2H3/t20-,22-/m1/s1
InChIKeyQVQVISNIHDGYEL-IFMALSPDSA-N
XLogP5.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol?
The IUPAC name of (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol (CID 57104501) is (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol.
What is the SMILES notation for (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol?
The canonical SMILES for (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol is CCCCN1Cc2cc(C)ccc2[C@@H]2c3cc(O)c(I)cc3CC[C@H]21.
What is the InChIKey of (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol?
The InChIKey is QVQVISNIHDGYEL-IFMALSPDSA-N. The full InChI is InChI=1S/C22H26INO/c1-3-4-9-24-13-16-10-14(2)5-7-17(16)22-18-12-21(25)19(23)11-15(18)6-8-20(22)24/h5,7,10-12,20,22,25H,3-4,6,8-9,13H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol?
(6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol has a molecular weight of 447.36 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol is sourced from PubChem (CID 57104501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).