(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one

C23H36O — CID 117069869

IUPAC(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
SMILESCC(C)[C@@H]1CC[C@@H]2C[C@@H]3C(C[C@H]21)C(=O)C12CC[C@@H](C)[C@@H]1CC[C@@]32C
InChIInChI=1S/C23H36O/c1-13(2)16-6-5-15-11-20-18(12-17(15)16)21(24)23-10-7-14(3)19(23)8-9-22(20,23)4/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18?,19+,20-,22+,23?/m1/s1
InChIKeyIDKZLVVDDCTAHM-BLPGNKDNSA-N
MW328.54 g/mol
LogP5.73
Rot. Bonds1

About (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one

(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one (PubChem CID 117069869) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one.

Molecular Properties

Compound Name(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
PubChem CID117069869
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
SMILESCC(C)[C@@H]1CC[C@@H]2C[C@@H]3C(C[C@H]21)C(=O)C12CC[C@@H](C)[C@@H]1CC[C@@]32C
InChIInChI=1S/C23H36O/c1-13(2)16-6-5-15-11-20-18(12-17(15)16)21(24)23-10-7-14(3)19(23)8-9-22(20,23)4/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18?,19+,20-,22+,23?/m1/s1
InChIKeyIDKZLVVDDCTAHM-BLPGNKDNSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one with MolForge

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Related Compounds

(1R,2S,5S,6R,9R,11R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
CID 95565368
(1R,2S,5S,6R,9R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile
CID 95565370
(1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile
CID 14136567
2,2,5-trimethyl-5-(5-methyl-2-propan-2-ylcyclohexyl)cyclopentan-1-one
CID 23154684
2,3,6,8-tetramethyltricyclo[5.3.1.03,8]undecane
CID 155607777
(1S,5R,8S,9R,12R,13S,15S,20R)-5,9,18,18-tetramethyl-12-propan-2-yl-2,4,17,19-tetraoxapentacyclo[11.8.0.01,5.08,21.015,20]henicosan-3-one
CID 102163048
(1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-ol
CID 162810997
(1R,3R,6R,8R)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undecan-2-one
CID 134857045
(1R,5S,6S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane
CID 143658128
(1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
CID 163080193
(1S,2R,5S,6R,9R,12R,14R)-2,6-dimethyl-9-propan-2-yl-15-oxatetracyclo[10.2.1.01,10.05,14]pentadecan-13-one
CID 146167392
(1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol
CID 139091362

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one?
The IUPAC name of (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one (CID 117069869) is (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one.
What is the SMILES notation for (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one?
The canonical SMILES for (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one is CC(C)[C@@H]1CC[C@@H]2C[C@@H]3C(C[C@H]21)C(=O)C12CC[C@@H](C)[C@@H]1CC[C@@]32C.
What is the InChIKey of (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one?
The InChIKey is IDKZLVVDDCTAHM-BLPGNKDNSA-N. The full InChI is InChI=1S/C23H36O/c1-13(2)16-6-5-15-11-20-18(12-17(15)16)21(24)23-10-7-14(3)19(23)8-9-22(20,23)4/h13-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18?,19+,20-,22+,23?/m1/s1.
What are the key properties of (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one?
(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one has a molecular weight of 328.54 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one is sourced from PubChem (CID 117069869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).