5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol

C30H48O2 — CID 123199772

IUPAC5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)C5CCC4(C)C3(C)CCC2(C2CO2)CC1
InChIInChI=1S/C30H48O2/c1-18(2)20-9-14-30(25-17-32-25)16-15-28(5)22(26(20)30)7-8-24-27(4)12-11-23(31)19(3)21(27)10-13-29(24,28)6/h18-19,21-25,31H,7-17H2,1-6H3
InChIKeyLBFOPEAHHHOBNG-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.16
Rot. Bonds2

About 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol

5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol (PubChem CID 123199772) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol.

Molecular Properties

Compound Name5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol
PubChem CID123199772
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)C5CCC4(C)C3(C)CCC2(C2CO2)CC1
InChIInChI=1S/C30H48O2/c1-18(2)20-9-14-30(25-17-32-25)16-15-28(5)22(26(20)30)7-8-24-27(4)12-11-23(31)19(3)21(27)10-13-29(24,28)6/h18-19,21-25,31H,7-17H2,1-6H3
InChIKeyLBFOPEAHHHOBNG-UHFFFAOYSA-N
XLogP7.16
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol?
The IUPAC name of 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol (CID 123199772) is 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol.
What is the SMILES notation for 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol?
The canonical SMILES for 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol is CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)C5CCC4(C)C3(C)CCC2(C2CO2)CC1.
What is the InChIKey of 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol?
The InChIKey is LBFOPEAHHHOBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-18(2)20-9-14-30(25-17-32-25)16-15-28(5)22(26(20)30)7-8-24-27(4)12-11-23(31)19(3)21(27)10-13-29(24,28)6/h18-19,21-25,31H,7-17H2,1-6H3.
What are the key properties of 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol?
5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol has a molecular weight of 440.71 g/mol, XLogP of 7.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 123199772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).