(6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione

C29H44I2O3 — CID 143880849

IUPAC(6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione
SMILESCC1(C)CCC2(O)CC[C@@]3(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CC(=O)C3(I)C2(I)C1
InChIInChI=1S/C29H44I2O3/c1-22(2)12-14-27(34)15-13-26(7)25(6)11-8-18-23(3,4)20(32)9-10-24(18,5)19(25)16-21(33)29(26,31)28(27,30)17-22/h18-19,34H,8-17H2,1-7H3/t18?,19?,24?,25?,26-,27?,28?,29?/m0/s1
InChIKeyGALXHMAJZSMXNN-VOIBAXKLSA-N
MW694.48 g/mol
LogP7.48
Rot. Bonds

About (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione

(6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione (PubChem CID 143880849) has the molecular formula C29H44I2O3 and a molecular weight of 694.48 g/mol. Its IUPAC name is (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione.

Molecular Properties

Compound Name(6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione
PubChem CID143880849
Molecular FormulaC29H44I2O3
Molecular Weight694.48 g/mol
Exact Mass694.14
IUPAC Name(6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione
SMILESCC1(C)CCC2(O)CC[C@@]3(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CC(=O)C3(I)C2(I)C1
InChIInChI=1S/C29H44I2O3/c1-22(2)12-14-27(34)15-13-26(7)25(6)11-8-18-23(3,4)20(32)9-10-24(18,5)19(25)16-21(33)29(26,31)28(27,30)17-22/h18-19,34H,8-17H2,1-7H3/t18?,19?,24?,25?,26-,27?,28?,29?/m0/s1
InChIKeyGALXHMAJZSMXNN-VOIBAXKLSA-N
XLogP7.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.48
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione?
The IUPAC name of (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione (CID 143880849) is (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione.
What is the SMILES notation for (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione?
The canonical SMILES for (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione is CC1(C)CCC2(O)CC[C@@]3(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CC(=O)C3(I)C2(I)C1.
What is the InChIKey of (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione?
The InChIKey is GALXHMAJZSMXNN-VOIBAXKLSA-N. The full InChI is InChI=1S/C29H44I2O3/c1-22(2)12-14-27(34)15-13-26(7)25(6)11-8-18-23(3,4)20(32)9-10-24(18,5)19(25)16-21(33)29(26,31)28(27,30)17-22/h18-19,34H,8-17H2,1-7H3/t18?,19?,24?,25?,26-,27?,28?,29?/m0/s1.
What are the key properties of (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione?
(6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione has a molecular weight of 694.48 g/mol, XLogP of 7.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione is sourced from PubChem (CID 143880849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).