(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one

C50H76O13 — CID 158326351

IUPAC(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(C)=O)/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H30O5.C16H24O4.C14H22O4/c1-13-12-14(2)20(15(3)16(4)21)25-18(22)11-9-7-6-8-10-17(24-5)19(13)23;1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12;1-10-8-11(2)14(16)12(17-3)6-4-5-7-13(15)18-9-10/h8-13,15,17,19-20,23H,6-7H2,1-5H3;6-10,13-14,16,18H,4-5,11H2,1-3H3;4,6,8,11-12,14,16H,5,7,9H2,1-3H3/b10-8+,11-9+,14-12-;8-6+,9-7+,12-10-;6-4+,10-8-/t13-,15-,17+,19+,20+;13-,14+,16+;11-,12+,14+/m111/s1
InChIKeyGPLMQZRVCYIHBC-BXLMAQFKSA-N
MW885.14 g/mol
LogP7.22
Rot. Bonds5

About (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one

(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 158326351) has the molecular formula C50H76O13 and a molecular weight of 885.14 g/mol. Its IUPAC name is (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one.

Molecular Properties

Compound Name(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
PubChem CID158326351
Molecular FormulaC50H76O13
Molecular Weight885.14 g/mol
Exact Mass884.53
IUPAC Name(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(C)=O)/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H30O5.C16H24O4.C14H22O4/c1-13-12-14(2)20(15(3)16(4)21)25-18(22)11-9-7-6-8-10-17(24-5)19(13)23;1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12;1-10-8-11(2)14(16)12(17-3)6-4-5-7-13(15)18-9-10/h8-13,15,17,19-20,23H,6-7H2,1-5H3;6-10,13-14,16,18H,4-5,11H2,1-3H3;4,6,8,11-12,14,16H,5,7,9H2,1-3H3/b10-8+,11-9+,14-12-;8-6+,9-7+,12-10-;6-4+,10-8-/t13-,15-,17+,19+,20+;13-,14+,16+;11-,12+,14+/m111/s1
InChIKeyGPLMQZRVCYIHBC-BXLMAQFKSA-N
XLogP7.22
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.14
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?
The IUPAC name of (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 158326351) is (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one.
What is the SMILES notation for (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?
The canonical SMILES for (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one is CO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(C)=O)/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?
The InChIKey is GPLMQZRVCYIHBC-BXLMAQFKSA-N. The full InChI is InChI=1S/C20H30O5.C16H24O4.C14H22O4/c1-13-12-14(2)20(15(3)16(4)21)25-18(22)11-9-7-6-8-10-17(24-5)19(13)23;1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12;1-10-8-11(2)14(16)12(17-3)6-4-5-7-13(15)18-9-10/h8-13,15,17,19-20,23H,6-7H2,1-5H3;6-10,13-14,16,18H,4-5,11H2,1-3H3;4,6,8,11-12,14,16H,5,7,9H2,1-3H3/b10-8+,11-9+,14-12-;8-6+,9-7+,12-10-;6-4+,10-8-/t13-,15-,17+,19+,20+;13-,14+,16+;11-,12+,14+/m111/s1.
What are the key properties of (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?
(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one has a molecular weight of 885.14 g/mol, XLogP of 7.22, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one is sourced from PubChem (CID 158326351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).