(1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one

C30H42O4 — CID 162651005

IUPAC(1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one
SMILESCC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@]23CC[C@H](OC2=O)C(C)(C)[C@@H]3CC4)OC1=O
InChIInChI=1S/C30H42O4/c1-17-7-9-22(33-25(17)31)18(2)19-11-14-29(6)20-8-10-23-27(3,4)24-13-16-30(23,26(32)34-24)21(20)12-15-28(19,29)5/h7,18-19,22-24H,8-16H2,1-6H3/t18-,19+,22-,23-,24-,28+,29-,30-/m0/s1
InChIKeyAEHQRZIZRASHSX-INONRKHPSA-N
MW466.66 g/mol
LogP6.54
Rot. Bonds2

About (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one

(1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one (PubChem CID 162651005) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one.

Molecular Properties

Compound Name(1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one
PubChem CID162651005
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name(1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one
SMILESCC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@]23CC[C@H](OC2=O)C(C)(C)[C@@H]3CC4)OC1=O
InChIInChI=1S/C30H42O4/c1-17-7-9-22(33-25(17)31)18(2)19-11-14-29(6)20-8-10-23-27(3,4)24-13-16-30(23,26(32)34-24)21(20)12-15-28(19,29)5/h7,18-19,22-24H,8-16H2,1-6H3/t18-,19+,22-,23-,24-,28+,29-,30-/m0/s1
InChIKeyAEHQRZIZRASHSX-INONRKHPSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one with MolForge

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Related Compounds

[3a,6,6,12a-tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate
CID 162881712
(9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 44560613
(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 163000585
methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 155552686
methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 24898464
2-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 102516399
[3-hydroxy-17-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 162814319
3-[(1S,4R,5R,8S,9S,12S,13S)-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162925790
3-[(1S,4R,5R,8S,9S,12S,13R)-12-ethenyl-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 54585242
[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
CID 11577263
(4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101306867
8-(2-hydroxypropan-2-yl)-3a,10b-dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]spiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,5'-oxolane]-2'-one
CID 75109000

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one?
The IUPAC name of (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one (CID 162651005) is (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one.
What is the SMILES notation for (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one?
The canonical SMILES for (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one is CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@]23CC[C@H](OC2=O)C(C)(C)[C@@H]3CC4)OC1=O.
What is the InChIKey of (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one?
The InChIKey is AEHQRZIZRASHSX-INONRKHPSA-N. The full InChI is InChI=1S/C30H42O4/c1-17-7-9-22(33-25(17)31)18(2)19-11-14-29(6)20-8-10-23-27(3,4)24-13-16-30(23,26(32)34-24)21(20)12-15-28(19,29)5/h7,18-19,22-24H,8-16H2,1-6H3/t18-,19+,22-,23-,24-,28+,29-,30-/m0/s1.
What are the key properties of (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one?
(1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one has a molecular weight of 466.66 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one is sourced from PubChem (CID 162651005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).