(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one

C34H54O6 — CID 44606801

IUPAC(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C34H54O6/c1-10-11-14-25(5)34-28(8)33(38)27(7)20-22(2)19-26(6)32(37)24(4)17-18-29(35)21-30(39-9)23(3)15-12-13-16-31(36)40-34/h10-19,23-30,32-35,37-38H,1,20-21H2,2-9H3/b14-11-,15-12+,16-13-,18-17-,22-19-/t23-,24+,25+,26+,27+,28+,29-,30+,32+,33-,34+/m1/s1
InChIKeyNKAUZOYRMUHKKH-QQZPUPRYSA-N
MW558.80 g/mol
LogP5.96
Rot. Bonds4

About (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one

(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one (PubChem CID 44606801) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
PubChem CID44606801
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C34H54O6/c1-10-11-14-25(5)34-28(8)33(38)27(7)20-22(2)19-26(6)32(37)24(4)17-18-29(35)21-30(39-9)23(3)15-12-13-16-31(36)40-34/h10-19,23-30,32-35,37-38H,1,20-21H2,2-9H3/b14-11-,15-12+,16-13-,18-17-,22-19-/t23-,24+,25+,26+,27+,28+,29-,30+,32+,33-,34+/m1/s1
InChIKeyNKAUZOYRMUHKKH-QQZPUPRYSA-N
XLogP5.96
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one with MolForge

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Related Compounds

(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-7,13,15,17,19,21-hexamethyl-8,10-bis[(2-methylpropan-2-yl)oxy]-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 102518198
[(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-14,20-dihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-2-oxo-1-oxacyclodocosa-3,5,11,16-tetraen-10-yl] (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44606982
(3Z,5E,7R,8S,11Z,13R,14S,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 177450699
(22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) dihydrogen phosphate
CID 123976743
(3Z,5E,7S,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(Z,2S)-hex-3-en-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 53262775
10-[[4-(cyclopropen-1-yloxy)phenyl]methoxy]-22-hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 123266316
(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one
CID 11124887
(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
CID 146684569
(3E,5Z,7E,9Z,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
CID 146684573
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 164608850
(5S,6S,7S,9R,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 90787160
(3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 177451031

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one (CID 44606801) is (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](OC)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C.
What is the InChIKey of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?
The InChIKey is NKAUZOYRMUHKKH-QQZPUPRYSA-N. The full InChI is InChI=1S/C34H54O6/c1-10-11-14-25(5)34-28(8)33(38)27(7)20-22(2)19-26(6)32(37)24(4)17-18-29(35)21-30(39-9)23(3)15-12-13-16-31(36)40-34/h10-19,23-30,32-35,37-38H,1,20-21H2,2-9H3/b14-11-,15-12+,16-13-,18-17-,22-19-/t23-,24+,25+,26+,27+,28+,29-,30+,32+,33-,34+/m1/s1.
What are the key properties of (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one?
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one has a molecular weight of 558.80 g/mol, XLogP of 5.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,14,20-trihydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one is sourced from PubChem (CID 44606801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).