(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one

C30H42O5 — CID 102271422

IUPAC(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@@]2(C)OC(C)(O1)OC2(C)C
InChIInChI=1S/C30H42O5/c1-16(22-15-29(6)26(2,3)34-30(7,33-22)35-29)18-8-9-19-23-20(11-13-27(18,19)4)28(5)12-10-17(31)14-21(28)24-25(23)32-24/h10,12,14,16,18-20,22-25H,8-9,11,13,15H2,1-7H3/t16-,18+,19-,20-,22+,23-,24+,25-,27+,28+,29+,30?/m0/s1
InChIKeyJGINHWGQNPXDFM-ASBFRLTCSA-N
MW482.66 g/mol
LogP5.58
Rot. Bonds2

About (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one

(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one (PubChem CID 102271422) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one.

Molecular Properties

Compound Name(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one
PubChem CID102271422
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@@]2(C)OC(C)(O1)OC2(C)C
InChIInChI=1S/C30H42O5/c1-16(22-15-29(6)26(2,3)34-30(7,33-22)35-29)18-8-9-19-23-20(11-13-27(18,19)4)28(5)12-10-17(31)14-21(28)24-25(23)32-24/h10,12,14,16,18-20,22-25H,8-9,11,13,15H2,1-7H3/t16-,18+,19-,20-,22+,23-,24+,25-,27+,28+,29+,30?/m0/s1
InChIKeyJGINHWGQNPXDFM-ASBFRLTCSA-N
XLogP5.58
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one with MolForge

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Related Compounds

S-methyl 2-[3-[(1R)-1-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
CID 50990221
S-methyl 2-hydroxy-2-[3-[1-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
CID 14160316
S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
CID 162967297
(1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione
CID 132540587
(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione
CID 10665833
(2S)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162881857
(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163008810
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 101306790
15-[1-(1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-5,10,14-trimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 162977508
(5R,10R,14R)-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 146159231
(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 147067643
(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 42631681

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one?
The IUPAC name of (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one (CID 102271422) is (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one.
What is the SMILES notation for (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one?
The canonical SMILES for (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one is C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@@]2(C)OC(C)(O1)OC2(C)C.
What is the InChIKey of (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one?
The InChIKey is JGINHWGQNPXDFM-ASBFRLTCSA-N. The full InChI is InChI=1S/C30H42O5/c1-16(22-15-29(6)26(2,3)34-30(7,33-22)35-29)18-8-9-19-23-20(11-13-27(18,19)4)28(5)12-10-17(31)14-21(28)24-25(23)32-24/h10,12,14,16,18-20,22-25H,8-9,11,13,15H2,1-7H3/t16-,18+,19-,20-,22+,23-,24+,25-,27+,28+,29+,30?/m0/s1.
What are the key properties of (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one?
(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one has a molecular weight of 482.66 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-7-one is sourced from PubChem (CID 102271422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).