(8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C24H39I — CID 89170961

IUPAC(8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESIC1CCC2CC(C3CCC4C(CC[C@H]5CCCCC45)C3)CCC2C1
InChIInChI=1S/C24H39I/c25-22-11-9-18-13-17(6-7-20(18)15-22)19-10-12-24-21(14-19)8-5-16-3-1-2-4-23(16)24/h16-24H,1-15H2/t16-,17?,18?,19?,20?,21?,22?,23?,24?/m1/s1
InChIKeyWPCZWFAHJOLHKE-OLXOPHPPSA-N
MW454.48 g/mol
LogP7.64
Rot. Bonds1

About (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

(8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 89170961) has the molecular formula C24H39I and a molecular weight of 454.48 g/mol. Its IUPAC name is (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name(8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID89170961
Molecular FormulaC24H39I
Molecular Weight454.48 g/mol
Exact Mass454.21
IUPAC Name(8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESIC1CCC2CC(C3CCC4C(CC[C@H]5CCCCC45)C3)CCC2C1
InChIInChI=1S/C24H39I/c25-22-11-9-18-13-17(6-7-20(18)15-22)19-10-12-24-21(14-19)8-5-16-3-1-2-4-23(16)24/h16-24H,1-15H2/t16-,17?,18?,19?,20?,21?,22?,23?,24?/m1/s1
InChIKeyWPCZWFAHJOLHKE-OLXOPHPPSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 89170961) is (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is IC1CCC2CC(C3CCC4C(CC[C@H]5CCCCC45)C3)CCC2C1.
What is the InChIKey of (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is WPCZWFAHJOLHKE-OLXOPHPPSA-N. The full InChI is InChI=1S/C24H39I/c25-22-11-9-18-13-17(6-7-20(18)15-22)19-10-12-24-21(14-19)8-5-16-3-1-2-4-23(16)24/h16-24H,1-15H2/t16-,17?,18?,19?,20?,21?,22?,23?,24?/m1/s1.
What are the key properties of (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
(8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 454.48 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 89170961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).