(4aS,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 89170380

IUPAC(4aS,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(C3CC[C@H]4C(CC[C@H]5CCCCC54)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-UITOPNIUSA-N
MW454.48 g/mol
LogP7.64
Rot. Bonds1

About (4aS,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

(4aS,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 89170380) has the molecular formula C24H39I and a molecular weight of 454.48 g/mol. Its IUPAC name is (4aS,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(4aS,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 CID89170380
Molecular FormulaC24H39I
Molecular Weight454.48 g/mol
Exact Mass454.21
IUPAC Name(4aS,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(C3CC[C@H]4C(CC[C@H]5CCCCC54)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-UITOPNIUSA-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 (4aS,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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Related Compounds

(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
tetracyclo[9.7.0.03,8.012,16]octadecane
CID 140868120
2-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 14026385
tricyclo[4.4.0.02,8]decane
CID 585864
tetracyclo[6.6.2.22,7.19,14]nonadecane
CID 123381567
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 21972
(2-cyclopropylcyclobutyl)cyclopentane
CID 54374966
ethane;tricyclo[4.4.0.02,8]decane
CID 91556011
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane
CID 162298653
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
(7S)-tricyclo[5.2.1.02,6]decane
CID 154529079

Frequently Asked Questions

What is the IUPAC name of (4aS,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 (4aS,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 89170380) is (4aS,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 (4aS,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 (4aS,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(C3CC[C@H]4C(CC[C@H]5CCCCC54)C3)CCC2C1.
What is the InChIKey of (4aS,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-UITOPNIUSA-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 (4aS,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?
(4aS,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 (4aS,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 89170380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).