(3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione

C27H38O2 — CID 126763583

IUPAC(3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione
SMILESCC1C2C(CC[C@@]3(C)C2C2C[C@@H]2C32CCC(=O)CC2)[C@@]2(C)CCC(=O)C=C2[C@@H]1C
InChIInChI=1S/C27H38O2/c1-15-16(2)23-20(25(3)9-5-18(29)13-21(15)25)8-10-26(4)24(23)19-14-22(19)27(26)11-6-17(28)7-12-27/h13,15-16,19-20,22-24H,5-12,14H2,1-4H3/t15-,16?,19?,20?,22+,23?,24?,25-,26+/m1/s1
InChIKeyVSVVETSBOXSFJG-SQUXYXKRSA-N
MW394.60 g/mol
LogP6.00
Rot. Bonds

About (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione

(3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione (PubChem CID 126763583) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione.

Molecular Properties

Compound Name(3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione
PubChem CID126763583
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione
SMILESCC1C2C(CC[C@@]3(C)C2C2C[C@@H]2C32CCC(=O)CC2)[C@@]2(C)CCC(=O)C=C2[C@@H]1C
InChIInChI=1S/C27H38O2/c1-15-16(2)23-20(25(3)9-5-18(29)13-21(15)25)8-10-26(4)24(23)19-14-22(19)27(26)11-6-17(28)7-12-27/h13,15-16,19-20,22-24H,5-12,14H2,1-4H3/t15-,16?,19?,20?,22+,23?,24?,25-,26+/m1/s1
InChIKeyVSVVETSBOXSFJG-SQUXYXKRSA-N
XLogP6.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione with MolForge

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Related Compounds

(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-15-hydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
CID 169442139
(1R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 59779299
(1R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143842889
(10R,14S,15S,16S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143801851
(10R,14S,15R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 102552705
(4'R,5S,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2,7'-dione
CID 70822293
(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 171343487
(6S,8S,9R,10R,13R,14R,15S)-6,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124921694
(8R,9R,10R,13S,14S)-6,15-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 90913868
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(8R,9S,10R,13S,14S)-6-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11427131

Frequently Asked Questions

What is the IUPAC name of (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione?
The IUPAC name of (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione (CID 126763583) is (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione.
What is the SMILES notation for (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione?
The canonical SMILES for (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione is CC1C2C(CC[C@@]3(C)C2C2C[C@@H]2C32CCC(=O)CC2)[C@@]2(C)CCC(=O)C=C2[C@@H]1C.
What is the InChIKey of (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione?
The InChIKey is VSVVETSBOXSFJG-SQUXYXKRSA-N. The full InChI is InChI=1S/C27H38O2/c1-15-16(2)23-20(25(3)9-5-18(29)13-21(15)25)8-10-26(4)24(23)19-14-22(19)27(26)11-6-17(28)7-12-27/h13,15-16,19-20,22-24H,5-12,14H2,1-4H3/t15-,16?,19?,20?,22+,23?,24?,25-,26+/m1/s1.
What are the key properties of (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione?
(3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione has a molecular weight of 394.60 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione is sourced from PubChem (CID 126763583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).