(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

C24H38O — CID 95565368

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H](C[C@@H]12)C(=O)[C@]12CC[C@@H](C)[C@@H]1CC[C@@]32C
InChIInChI=1S/C24H38O/c1-14(2)16-7-9-22(4)13-20-17(12-19(16)22)21(25)24-11-6-15(3)18(24)8-10-23(20,24)5/h14-20H,6-13H2,1-5H3/t15-,16+,17-,18+,19+,20-,22-,23+,24+/m1/s1
InChIKeyQOHMQRPYGSPDAW-WIRLZCAJSA-N
MW342.57 g/mol
LogP6.12
Rot. Bonds1

About (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

(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 (PubChem CID 95565368) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95565368
Molecular FormulaC24H38O
Molecular Weight342.57 g/mol
Exact Mass342.29
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H](C[C@@H]12)C(=O)[C@]12CC[C@@H](C)[C@@H]1CC[C@@]32C
InChIInChI=1S/C24H38O/c1-14(2)16-7-9-22(4)13-20-17(12-19(16)22)21(25)24-11-6-15(3)18(24)8-10-23(20,24)5/h14-20H,6-13H2,1-5H3/t15-,16+,17-,18+,19+,20-,22-,23+,24+/m1/s1
InChIKeyQOHMQRPYGSPDAW-WIRLZCAJSA-N
XLogP6.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-7-en-9-ol
CID 163114143
(1R,5R,8S,9R)-2-[(3aR,4S,6aS)-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-yl]-5,9-dimethyltricyclo[6.3.0.01,5]undecan-4-one
CID 117069562
(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene
CID 155802526
(2S,3R,6R)-6-methyl-3-propan-2-ylbicyclo[4.1.0]heptan-2-ol
CID 131156042
3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977968
(1S,2S,4S,5S,8R,10S,11S,14R,15S,18R)-1,8,10,15-tetramethyl-5-propan-2-ylpentacyclo[9.7.0.02,15.04,8.014,18]octadecan-11-ol
CID 156582160
(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977969
(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 10089160
(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one
CID 11091948

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H](C[C@@H]12)C(=O)[C@]12CC[C@@H](C)[C@@H]1CC[C@@]32C.
What is the InChIKey of (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?
The InChIKey is QOHMQRPYGSPDAW-WIRLZCAJSA-N. The full InChI is InChI=1S/C24H38O/c1-14(2)16-7-9-22(4)13-20-17(12-19(16)22)21(25)24-11-6-15(3)18(24)8-10-23(20,24)5/h14-20H,6-13H2,1-5H3/t15-,16+,17-,18+,19+,20-,22-,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.57 g/mol, XLogP of 6.12, 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,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 is sourced from PubChem (CID 95565368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).