(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C34H54O7 — CID 101421469

IUPAC(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCC[C@@H](O)[C@H](C)/C=C/C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChIInChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18+,25-19+/t22-,23+,24-,26-,27+,28-,30+,31+,32+,33-/m1/s1
InChIKeyHBTGJJXCZRLXJW-YMGFNHCLSA-N
MW574.80 g/mol
LogP5.51
Rot. Bonds9

About (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 101421469) has the molecular formula C34H54O7 and a molecular weight of 574.80 g/mol. Its IUPAC name is (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID101421469
Molecular FormulaC34H54O7
Molecular Weight574.80 g/mol
Exact Mass574.39
IUPAC Name(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCC[C@@H](O)[C@H](C)/C=C/C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC
InChIInChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18+,25-19+/t22-,23+,24-,26-,27+,28-,30+,31+,32+,33-/m1/s1
InChIKeyHBTGJJXCZRLXJW-YMGFNHCLSA-N
XLogP5.51
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 101421469) is (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CC[C@@H](O)[C@H](C)/C=C/C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C(C)=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 (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is HBTGJJXCZRLXJW-YMGFNHCLSA-N. The full InChI is InChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18+,25-19+/t22-,23+,24-,26-,27+,28-,30+,31+,32+,33-/m1/s1.
What are the key properties of (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 574.80 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 101421469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).