[(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone

C27H29FO6 — CID 142488181

IUPAC[(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone
SMILESCC(C)C1[C@@H](O)[C@@H]2O[C@]23[C@]2(O[C@H]2CC2c4c(C(=O)c5ccccc5)oc(O)c4CC[C@@]23C)[C@H]1F
InChIInChI=1S/C27H29FO6/c1-12(2)17-20(30)23-27(34-23)25(3)10-9-14-18(15(25)11-16-26(27,33-16)22(17)28)21(32-24(14)31)19(29)13-7-5-4-6-8-13/h4-8,12,15-17,20,22-23,30-31H,9-11H2,1-3H3/t15?,16-,17?,20+,22-,23-,25-,26+,27+/m0/s1
InChIKeySUCRIYCCESTMQQ-OQLLVZDFSA-N
MW468.52 g/mol
LogP3.92
Rot. Bonds3

About [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone

[(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone (PubChem CID 142488181) has the molecular formula C27H29FO6 and a molecular weight of 468.52 g/mol. Its IUPAC name is [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone
PubChem CID142488181
Molecular FormulaC27H29FO6
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name[(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone
SMILESCC(C)C1[C@@H](O)[C@@H]2O[C@]23[C@]2(O[C@H]2CC2c4c(C(=O)c5ccccc5)oc(O)c4CC[C@@]23C)[C@H]1F
InChIInChI=1S/C27H29FO6/c1-12(2)17-20(30)23-27(34-23)25(3)10-9-14-18(15(25)11-16-26(27,33-16)22(17)28)21(32-24(14)31)19(29)13-7-5-4-6-8-13/h4-8,12,15-17,20,22-23,30-31H,9-11H2,1-3H3/t15?,16-,17?,20+,22-,23-,25-,26+,27+/m0/s1
InChIKeySUCRIYCCESTMQQ-OQLLVZDFSA-N
XLogP3.92
TPSA95.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone with MolForge

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Related Compounds

[(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate
CID 143103151
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 59638625
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5589
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 162862726
(1S,2S,4R,5S,7S,8S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 10384027
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939
(1S,2S,4S,5S,7S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 145450020
(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 121297653
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
[(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate
CID 139574361
(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 137472802

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone?
The IUPAC name of [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone (CID 142488181) is [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone is CC(C)C1[C@@H](O)[C@@H]2O[C@]23[C@]2(O[C@H]2CC2c4c(C(=O)c5ccccc5)oc(O)c4CC[C@@]23C)[C@H]1F.
What is the InChIKey of [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone?
The InChIKey is SUCRIYCCESTMQQ-OQLLVZDFSA-N. The full InChI is InChI=1S/C27H29FO6/c1-12(2)17-20(30)23-27(34-23)25(3)10-9-14-18(15(25)11-16-26(27,33-16)22(17)28)21(32-24(14)31)19(29)13-7-5-4-6-8-13/h4-8,12,15-17,20,22-23,30-31H,9-11H2,1-3H3/t15?,16-,17?,20+,22-,23-,25-,26+,27+/m0/s1.
What are the key properties of [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone?
[(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone has a molecular weight of 468.52 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone is sourced from PubChem (CID 142488181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).