(1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

C28H47I — CID 143591175

About (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene

(1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (PubChem CID 143591175) has the molecular formula C28H47I and a molecular weight of 510.59 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
• PubChem CID: 143591175
• Molecular Formula: C28H47I
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.27
• IUPAC Name: (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
• SMILES: CC1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(I)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C28H47I/c1-18-10-13-25(4)16-17-27(6)19(23(18)25)8-9-21-26(5)14-12-22(29)24(2,3)20(26)11-15-28(21,27)7/h18-23H,8-17H2,1-7H3/t18?,19?,20?,21?,22?,23?,25-,26+,27-,28-/m1/s1
• InChIKey: GMDQFFINLDQPMQ-BQQOYOIHSA-N
• XLogP: 8.91
• TPSA: 0.00 Ų
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene?

The IUPAC name of (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene (CID 143591175) is (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene.

What is the SMILES notation for (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene?

The canonical SMILES for (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene is CC1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(I)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene?

The InChIKey is GMDQFFINLDQPMQ-BQQOYOIHSA-N. The full InChI is InChI=1S/C28H47I/c1-18-10-13-25(4)16-17-27(6)19(23(18)25)8-9-21-26(5)14-12-22(29)24(2,3)20(26)11-15-28(21,27)7/h18-23H,8-17H2,1-7H3/t18?,19?,20?,21?,22?,23?,25-,26+,27-,28-/m1/s1.

What are the key properties of (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene?

(1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene has a molecular weight of 510.59 g/mol, XLogP of 8.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bR,11aR)-9-iodo-1,3a,5a,5b,8,8,11a-heptamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 143591175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).