(1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one

C38H54O2 — CID 71700149

IUPAC(1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one
SMILESCC1(C)C(=O)[C@]2(C[C@@H]2c2ccccc2)C[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C
InChIInChI=1S/C38H54O2/c1-32(2)17-19-37-20-18-35(6)25(29(37)30(32)40-23-37)13-14-28-34(5)22-38(21-26(38)24-11-9-8-10-12-24)31(39)33(3,4)27(34)15-16-36(28,35)7/h8-12,25-30H,13-23H2,1-7H3/t25?,26-,27?,28?,29?,30-,34+,35-,36-,37-,38-/m1/s1
InChIKeyMMYCQSFDEPYNHW-QDAPFZLTSA-N
MW542.85 g/mol
LogP9.23
Rot. Bonds1

About (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one

(1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one (PubChem CID 71700149) has the molecular formula C38H54O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one.

Molecular Properties

Compound Name(1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one
PubChem CID71700149
Molecular FormulaC38H54O2
Molecular Weight542.85 g/mol
Exact Mass542.41
IUPAC Name(1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one
SMILESCC1(C)C(=O)[C@]2(C[C@@H]2c2ccccc2)C[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C
InChIInChI=1S/C38H54O2/c1-32(2)17-19-37-20-18-35(6)25(29(37)30(32)40-23-37)13-14-28-34(5)22-38(21-26(38)24-11-9-8-10-12-24)31(39)33(3,4)27(34)15-16-36(28,35)7/h8-12,25-30H,13-23H2,1-7H3/t25?,26-,27?,28?,29?,30-,34+,35-,36-,37-,38-/m1/s1
InChIKeyMMYCQSFDEPYNHW-QDAPFZLTSA-N
XLogP9.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one with MolForge

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Related Compounds

(1R,4R,5R,8S,13R,14S,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 7002306
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 20975225
(1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione
CID 91384325
(1R,4R,5R,13R,19R)-11-(furan-2-ylmethylidene)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 171156927
(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 124865369
(1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 11944882
(1S,4S,5S,8R,14R,15S,18R,19S,20S)-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[18.3.2.01,19.04,18.05,15.08,14]pentacosan-11-one
CID 11944909
(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 70121738
(1R,4R,5R,8S,11R,13S,14S,17R,18R,19R)-4,5,9,9,11,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-12-one
CID 14380848
11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 78153669
(1R,4R,5R,11E,13R,19S)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 154808519
(1R,4R,5R,11E,13R,19R)-4,5,9,9,13,20,20-heptamethyl-11-[[4-(4-pentylphenyl)phenyl]methylidene]-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 71700146

Frequently Asked Questions

What is the IUPAC name of (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one?
The IUPAC name of (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one (CID 71700149) is (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one.
What is the SMILES notation for (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one?
The canonical SMILES for (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one is CC1(C)C(=O)[C@]2(C[C@@H]2c2ccccc2)C[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C.
What is the InChIKey of (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one?
The InChIKey is MMYCQSFDEPYNHW-QDAPFZLTSA-N. The full InChI is InChI=1S/C38H54O2/c1-32(2)17-19-37-20-18-35(6)25(29(37)30(32)40-23-37)13-14-28-34(5)22-38(21-26(38)24-11-9-8-10-12-24)31(39)33(3,4)27(34)15-16-36(28,35)7/h8-12,25-30H,13-23H2,1-7H3/t25?,26-,27?,28?,29?,30-,34+,35-,36-,37-,38-/m1/s1.
What are the key properties of (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one?
(1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one has a molecular weight of 542.85 g/mol, XLogP of 9.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2'R,4R,5R,11R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-2'-phenylspiro[24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-11,1'-cyclopropane]-10-one is sourced from PubChem (CID 71700149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).