(1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one

C29H40O3 — CID 163167405

IUPAC(1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
SMILESCCc1ccc(C[C@H]2CC[C@]3(CC[C@H]4C[C@H]5[C@@H]6C(=O)C[C@@H](OC)[C@]6(O)[C@]4(C)[C@]53C)C2)cc1
InChIInChI=1S/C29H40O3/c1-5-18-6-8-19(9-7-18)14-20-10-12-28(17-20)13-11-21-15-22-25-23(30)16-24(32-4)29(25,31)26(21,2)27(22,28)3/h6-9,20-22,24-25,31H,5,10-17H2,1-4H3/t20-,21+,22+,24-,25-,26+,27+,28+,29-/m1/s1
InChIKeyTZPMPNBPAVBCLL-JBFXBGHWSA-N
MW436.64 g/mol
LogP5.37
Rot. Bonds4

About (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one

(1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one (PubChem CID 163167405) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one.

Molecular Properties

Compound Name(1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
PubChem CID163167405
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name(1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
SMILESCCc1ccc(C[C@H]2CC[C@]3(CC[C@H]4C[C@H]5[C@@H]6C(=O)C[C@@H](OC)[C@]6(O)[C@]4(C)[C@]53C)C2)cc1
InChIInChI=1S/C29H40O3/c1-5-18-6-8-19(9-7-18)14-20-10-12-28(17-20)13-11-21-15-22-25-23(30)16-24(32-4)29(25,31)26(21,2)27(22,28)3/h6-9,20-22,24-25,31H,5,10-17H2,1-4H3/t20-,21+,22+,24-,25-,26+,27+,28+,29-/m1/s1
InChIKeyTZPMPNBPAVBCLL-JBFXBGHWSA-N
XLogP5.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one with MolForge

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Related Compounds

2-Hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
CID 162807002
(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
CID 162807003
14-Benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
CID 162812270
(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
CID 162812271
15-Benzyl-2-hydroxy-3-methoxy-20-methylhexacyclo[10.7.1.01,9.02,6.07,20.012,16]icos-17-en-5-one
CID 162813058
(1S,2R,3R,6S,7S,9S,12R,15S,16S,20R)-15-benzyl-2-hydroxy-3-methoxy-20-methylhexacyclo[10.7.1.01,9.02,6.07,20.012,16]icos-17-en-5-one
CID 162813059
CID 162942323
CID 162942323
CID 162942324
CID 162942324
3-[(4-Ethyl-2-hydroxyphenyl)methyl]-7'-hydroxy-6'-methoxy-1',8'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-4'-one
CID 163121696
(1R,1'R,2'S,3R,3'R,6'S,7'R,8'R,10'R)-3-[(4-ethyl-2-hydroxyphenyl)methyl]-7'-hydroxy-6'-methoxy-1',8'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-4'-one
CID 163121697
3'-Hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
CID 163127883
(1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
CID 163127884

Frequently Asked Questions

What is the IUPAC name of (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The IUPAC name of (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one (CID 163167405) is (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one.
What is the SMILES notation for (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The canonical SMILES for (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one is CCc1ccc(C[C@H]2CC[C@]3(CC[C@H]4C[C@H]5[C@@H]6C(=O)C[C@@H](OC)[C@]6(O)[C@]4(C)[C@]53C)C2)cc1.
What is the InChIKey of (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The InChIKey is TZPMPNBPAVBCLL-JBFXBGHWSA-N. The full InChI is InChI=1S/C29H40O3/c1-5-18-6-8-19(9-7-18)14-20-10-12-28(17-20)13-11-21-15-22-25-23(30)16-24(32-4)29(25,31)26(21,2)27(22,28)3/h6-9,20-22,24-25,31H,5,10-17H2,1-4H3/t20-,21+,22+,24-,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
(1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one has a molecular weight of 436.64 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'R,2'S,3R,3'R,4'R,7'S,8'S,10'S)-3-[(4-ethylphenyl)methyl]-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one is sourced from PubChem (CID 163167405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).