(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C31H48O7 — CID 11827575

IUPAC(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESC/C=C/CC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChIInChI=1S/C31H48O7/c1-10-11-14-25(32)23(6)29(34)24(7)30-26(36-8)15-12-13-19(2)16-21(4)28(33)22(5)17-20(3)18-27(37-9)31(35)38-30/h10-13,15,17-18,21-24,26,28-30,33-34H,14,16H2,1-9H3/b11-10+,15-12+,19-13+,20-17+,27-18-/t21-,22+,23+,24-,26-,28-,29-,30+/m0/s1
InChIKeyMHQXLJPQUSEINJ-OHCSYSOFSA-N
MW532.72 g/mol
LogP5.10
Rot. Bonds8

About (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 11827575) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID11827575
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESC/C=C/CC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChIInChI=1S/C31H48O7/c1-10-11-14-25(32)23(6)29(34)24(7)30-26(36-8)15-12-13-19(2)16-21(4)28(33)22(5)17-20(3)18-27(37-9)31(35)38-30/h10-13,15,17-18,21-24,26,28-30,33-34H,14,16H2,1-9H3/b11-10+,15-12+,19-13+,20-17+,27-18-/t21-,22+,23+,24-,26-,28-,29-,30+/m0/s1
InChIKeyMHQXLJPQUSEINJ-OHCSYSOFSA-N
XLogP5.10
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 11827575) is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is C/C=C/CC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC.
What is the InChIKey of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is MHQXLJPQUSEINJ-OHCSYSOFSA-N. The full InChI is InChI=1S/C31H48O7/c1-10-11-14-25(32)23(6)29(34)24(7)30-26(36-8)15-12-13-19(2)16-21(4)28(33)22(5)17-20(3)18-27(37-9)31(35)38-30/h10-13,15,17-18,21-24,26,28-30,33-34H,14,16H2,1-9H3/b11-10+,15-12+,19-13+,20-17+,27-18-/t21-,22+,23+,24-,26-,28-,29-,30+/m0/s1.
What are the key properties of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 532.72 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(E,2S,3R,4S)-3-hydroxy-4-methyl-5-oxonon-7-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 11827575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).