(1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one

C28H36O7 — CID 155563375

IUPAC(1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one
SMILESC[C@]12C(=O)CC=CC1=C[C@H]1O[C@]3([C@@H]4C[C@]5(C)C(=O)O[C@H]4C[C@@]5(C)O)CC[C@@]4(O3)[C@H]1[C@@H]2CC[C@]4(C)O
InChIInChI=1S/C28H36O7/c1-23-13-17(19(33-22(23)30)14-25(23,3)32)28-11-10-27(35-28)21-16(8-9-24(27,2)31)26(4)15(12-18(21)34-28)6-5-7-20(26)29/h5-6,12,16-19,21,31-32H,7-11,13-14H2,1-4H3/t16-,17+,18+,19-,21-,23+,24-,25+,26-,27+,28+/m0/s1
InChIKeyAXLMWXRVVHEBDA-AKICEXFJSA-N
MW484.59 g/mol
LogP2.98
Rot. Bonds1

About (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one

(1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one (PubChem CID 155563375) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one.

Molecular Properties

Compound Name(1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one
PubChem CID155563375
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name(1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one
SMILESC[C@]12C(=O)CC=CC1=C[C@H]1O[C@]3([C@@H]4C[C@]5(C)C(=O)O[C@H]4C[C@@]5(C)O)CC[C@@]4(O3)[C@H]1[C@@H]2CC[C@]4(C)O
InChIInChI=1S/C28H36O7/c1-23-13-17(19(33-22(23)30)14-25(23,3)32)28-11-10-27(35-28)21-16(8-9-24(27,2)31)26(4)15(12-18(21)34-28)6-5-7-20(26)29/h5-6,12,16-19,21,31-32H,7-11,13-14H2,1-4H3/t16-,17+,18+,19-,21-,23+,24-,25+,26-,27+,28+/m0/s1
InChIKeyAXLMWXRVVHEBDA-AKICEXFJSA-N
XLogP2.98
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one?
The IUPAC name of (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one (CID 155563375) is (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one.
What is the SMILES notation for (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one?
The canonical SMILES for (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one is C[C@]12C(=O)CC=CC1=C[C@H]1O[C@]3([C@@H]4C[C@]5(C)C(=O)O[C@H]4C[C@@]5(C)O)CC[C@@]4(O3)[C@H]1[C@@H]2CC[C@]4(C)O.
What is the InChIKey of (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one?
The InChIKey is AXLMWXRVVHEBDA-AKICEXFJSA-N. The full InChI is InChI=1S/C28H36O7/c1-23-13-17(19(33-22(23)30)14-25(23,3)32)28-11-10-27(35-28)21-16(8-9-24(27,2)31)26(4)15(12-18(21)34-28)6-5-7-20(26)29/h5-6,12,16-19,21,31-32H,7-11,13-14H2,1-4H3/t16-,17+,18+,19-,21-,23+,24-,25+,26-,27+,28+/m0/s1.
What are the key properties of (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one?
(1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one has a molecular weight of 484.59 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7S,10S,11R,18S)-7-hydroxy-3-[(1S,4S,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-7,11-dimethyl-2,19-dioxapentacyclo[8.7.1.13,6.06,18.011,16]nonadeca-14,16-dien-12-one is sourced from PubChem (CID 155563375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).