(1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione

C27H40O5 — CID 11669451

IUPAC(1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
SMILESC[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]3(C)[C@@H]12
InChIInChI=1S/C27H40O5/c1-14-6-7-20(31)32-16-11-24(4)22-15(28)10-17-23(2,3)18(29)8-9-26(17)13-27(22,26)12-19(30)25(24,5)21(14)16/h14-17,19,21-22,28,30H,6-13H2,1-5H3/t14-,15+,16-,17+,19-,21+,22+,24+,25-,26-,27+/m1/s1
InChIKeyVOQMBAJQSRMTML-CMXOSDEXSA-N
MW444.61 g/mol
LogP3.89
Rot. Bonds

About (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione

(1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione (PubChem CID 11669451) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione.

Molecular Properties

Compound Name(1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
PubChem CID11669451
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
SMILESC[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]3(C)[C@@H]12
InChIInChI=1S/C27H40O5/c1-14-6-7-20(31)32-16-11-24(4)22-15(28)10-17-23(2,3)18(29)8-9-26(17)13-27(22,26)12-19(30)25(24,5)21(14)16/h14-17,19,21-22,28,30H,6-13H2,1-5H3/t14-,15+,16-,17+,19-,21+,22+,24+,25-,26-,27+/m1/s1
InChIKeyVOQMBAJQSRMTML-CMXOSDEXSA-N
XLogP3.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione?
The IUPAC name of (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione (CID 11669451) is (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione.
What is the SMILES notation for (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione?
The canonical SMILES for (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione is C[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]3(C)[C@@H]12.
What is the InChIKey of (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione?
The InChIKey is VOQMBAJQSRMTML-CMXOSDEXSA-N. The full InChI is InChI=1S/C27H40O5/c1-14-6-7-20(31)32-16-11-24(4)22-15(28)10-17-23(2,3)18(29)8-9-26(17)13-27(22,26)12-19(30)25(24,5)21(14)16/h14-17,19,21-22,28,30H,6-13H2,1-5H3/t14-,15+,16-,17+,19-,21+,22+,24+,25-,26-,27+/m1/s1.
What are the key properties of (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione?
(1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione has a molecular weight of 444.61 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione is sourced from PubChem (CID 11669451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).