(1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one

C29H46O4 — CID 127030975

IUPAC(1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one
SMILESCC1(C)CC[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)C23OC13
InChIInChI=1S/C29H46O4/c1-23(2)14-16-28(31)17-15-27(7)20(29(28)22(23)33-29)9-8-19-25(5)12-11-21(30)32-24(3,4)18(25)10-13-26(19,27)6/h18-20,22,31H,8-17H2,1-7H3/t18-,19+,20-,22?,25-,26+,27+,28-,29?/m0/s1
InChIKeyDOAXZARAIUMPNY-HVBBLLJDSA-N
MW458.68 g/mol
LogP6.04
Rot. Bonds

About (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one

(1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one (PubChem CID 127030975) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one.

Molecular Properties

Compound Name(1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one
PubChem CID127030975
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name(1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one
SMILESCC1(C)CC[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)C23OC13
InChIInChI=1S/C29H46O4/c1-23(2)14-16-28(31)17-15-27(7)20(29(28)22(23)33-29)9-8-19-25(5)12-11-21(30)32-24(3,4)18(25)10-13-26(19,27)6/h18-20,22,31H,8-17H2,1-7H3/t18-,19+,20-,22?,25-,26+,27+,28-,29?/m0/s1
InChIKeyDOAXZARAIUMPNY-HVBBLLJDSA-N
XLogP6.04
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one?
The IUPAC name of (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one (CID 127030975) is (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one.
What is the SMILES notation for (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one?
The canonical SMILES for (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one is CC1(C)CC[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)C23OC13.
What is the InChIKey of (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one?
The InChIKey is DOAXZARAIUMPNY-HVBBLLJDSA-N. The full InChI is InChI=1S/C29H46O4/c1-23(2)14-16-28(31)17-15-27(7)20(29(28)22(23)33-29)9-8-19-25(5)12-11-21(30)32-24(3,4)18(25)10-13-26(19,27)6/h18-20,22,31H,8-17H2,1-7H3/t18-,19+,20-,22?,25-,26+,27+,28-,29?/m0/s1.
What are the key properties of (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one?
(1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one has a molecular weight of 458.68 g/mol, XLogP of 6.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one is sourced from PubChem (CID 127030975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).