(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one

C27H44O2 — CID 10501187

IUPAC(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@]45COC(=O)[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)20-9-10-21-19-15-27-16-29-24(28)23(27)12-14-26(27,5)22(19)11-13-25(20,21)4/h17-23H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,25-,26-,27+/m1/s1
InChIKeyRTPDWZBIHVZXKW-PUOKFTEPSA-N
MW400.65 g/mol
LogP6.87
Rot. Bonds5

About (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one

(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one (PubChem CID 10501187) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one.

Molecular Properties

Compound Name(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one
PubChem CID10501187
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@]45COC(=O)[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)20-9-10-21-19-15-27-16-29-24(28)23(27)12-14-26(27,5)22(19)11-13-25(20,21)4/h17-23H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,25-,26-,27+/m1/s1
InChIKeyRTPDWZBIHVZXKW-PUOKFTEPSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate
CID 10366822
(Octahydro-4,7-methano-1H-inden-5-yl)methyl 2-ethylhexanoate
CID 44149086
2-Methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 252442
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CID 12012146
5,6-Dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 18336187
9',10'-Dimethylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
CID 20609587
CID 20609591
CID 20609591
9-Methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
CID 20621993
Methyl 3,8-dimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20622000

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one?
The IUPAC name of (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one (CID 10501187) is (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one.
What is the SMILES notation for (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one?
The canonical SMILES for (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@]45COC(=O)[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one?
The InChIKey is RTPDWZBIHVZXKW-PUOKFTEPSA-N. The full InChI is InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)20-9-10-21-19-15-27-16-29-24(28)23(27)12-14-26(27,5)22(19)11-13-25(20,21)4/h17-23H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,25-,26-,27+/m1/s1.
What are the key properties of (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one?
(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one has a molecular weight of 400.65 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one is sourced from PubChem (CID 10501187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).