(1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one

C27H28O3 — CID 177462157

IUPAC(1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one
SMILESCOc1ccc(-c2cc3cc4c(cc3o2)CC[C@@H]2[C@@H]4CC[C@@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C27H28O3/c1-27-12-11-20-21(23(27)9-10-26(27)28)8-5-17-14-25-18(13-22(17)20)15-24(30-25)16-3-6-19(29-2)7-4-16/h3-4,6-7,13-15,20-21,23H,5,8-12H2,1-2H3/t20-,21+,23-,27+/m0/s1
InChIKeyFTHUMUXMIBOQOT-MQHKMBAJSA-N
MW400.52 g/mol
LogP6.53
Rot. Bonds2

About (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one

(1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one (PubChem CID 177462157) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one.

Molecular Properties

Compound Name(1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one
PubChem CID177462157
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name(1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one
SMILESCOc1ccc(-c2cc3cc4c(cc3o2)CC[C@@H]2[C@@H]4CC[C@@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C27H28O3/c1-27-12-11-20-21(23(27)9-10-26(27)28)8-5-17-14-25-18(13-22(17)20)15-24(30-25)16-3-6-19(29-2)7-4-16/h3-4,6-7,13-15,20-21,23H,5,8-12H2,1-2H3/t20-,21+,23-,27+/m0/s1
InChIKeyFTHUMUXMIBOQOT-MQHKMBAJSA-N
XLogP6.53
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one with MolForge

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Related Compounds

(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione
CID 102095760
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
3-methoxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 626871
cyclobutane;1,1-diethoxyethane;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 70613455
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
18-methyl-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one
CID 11185480
(3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one
CID 100903432

Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one?
The IUPAC name of (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one (CID 177462157) is (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one.
What is the SMILES notation for (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one?
The canonical SMILES for (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one is COc1ccc(-c2cc3cc4c(cc3o2)CC[C@@H]2[C@@H]4CC[C@@]3(C)C(=O)CC[C@@H]23)cc1.
What is the InChIKey of (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one?
The InChIKey is FTHUMUXMIBOQOT-MQHKMBAJSA-N. The full InChI is InChI=1S/C27H28O3/c1-27-12-11-20-21(23(27)9-10-26(27)28)8-5-17-14-25-18(13-22(17)20)15-24(30-25)16-3-6-19(29-2)7-4-16/h3-4,6-7,13-15,20-21,23H,5,8-12H2,1-2H3/t20-,21+,23-,27+/m0/s1.
What are the key properties of (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one?
(1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one has a molecular weight of 400.52 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one is sourced from PubChem (CID 177462157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).