14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one

C30H48O3 — CID 78200701

IUPAC14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one
SMILESCC(C)C1CCC2C1(C)CCC1(C)C2(C)CCC2C34CCCC(C)(C)C3CC(OC4=O)C21O
InChIInChI=1S/C30H48O3/c1-18(2)19-9-10-20-26(19,5)15-16-28(7)27(20,6)14-11-21-29-13-8-12-25(3,4)22(29)17-23(30(21,28)32)33-24(29)31/h18-23,32H,8-17H2,1-7H3
InChIKeyAWKQCEWSSUBAJV-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.76
Rot. Bonds1

About 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one

14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one (PubChem CID 78200701) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one.

Molecular Properties

Compound Name14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one
PubChem CID78200701
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one
SMILESCC(C)C1CCC2C1(C)CCC1(C)C2(C)CCC2C34CCCC(C)(C)C3CC(OC4=O)C21O
InChIInChI=1S/C30H48O3/c1-18(2)19-9-10-20-26(19,5)15-16-28(7)27(20,6)14-11-21-29-13-8-12-25(3,4)22(29)17-23(30(21,28)32)33-24(29)31/h18-23,32H,8-17H2,1-7H3
InChIKeyAWKQCEWSSUBAJV-UHFFFAOYSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one?
The IUPAC name of 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one (CID 78200701) is 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one.
What is the SMILES notation for 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one?
The canonical SMILES for 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one is CC(C)C1CCC2C1(C)CCC1(C)C2(C)CCC2C34CCCC(C)(C)C3CC(OC4=O)C21O.
What is the InChIKey of 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one?
The InChIKey is AWKQCEWSSUBAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(2)19-9-10-20-26(19,5)15-16-28(7)27(20,6)14-11-21-29-13-8-12-25(3,4)22(29)17-23(30(21,28)32)33-24(29)31/h18-23,32H,8-17H2,1-7H3.
What are the key properties of 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one?
14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one has a molecular weight of 456.71 g/mol, XLogP of 6.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricosan-22-one is sourced from PubChem (CID 78200701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).