(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

C32H54O6 — CID 53262775

IUPAC(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
SMILESCC/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C32H54O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h9-14,16-17,21-29,31-35,37H,8,15,18-20H2,1-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22-,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1
InChIKeyBKVUBZABZRPTHJ-ACTVZVRESA-N
MW534.78 g/mol
LogP5.37
Rot. Bonds3

About (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

(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 (PubChem CID 53262775) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53262775
Molecular FormulaC32H54O6
Molecular Weight534.78 g/mol
Exact Mass534.39
IUPAC Name(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
SMILESCC/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C32H54O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h9-14,16-17,21-29,31-35,37H,8,15,18-20H2,1-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22-,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1
InChIKeyBKVUBZABZRPTHJ-ACTVZVRESA-N
XLogP5.37
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(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
(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
(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
(3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
CID 10032891
(3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
CID 163029800

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is BKVUBZABZRPTHJ-ACTVZVRESA-N. The full InChI is InChI=1S/C32H54O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h9-14,16-17,21-29,31-35,37H,8,15,18-20H2,1-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22-,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.78 g/mol, XLogP of 5.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53262775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).