(3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

C33H54O11 — CID 139589269

IUPAC(3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCCC[C@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(/C)[C@H](O)C(O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C33H54O11/c1-4-5-14-27-29(39)19-25(36)17-23(34)16-24(35)18-26(37)20-30(40)32(42)31(41)21(2)13-11-9-7-6-8-10-12-15-28(38)22(3)44-33(27)43/h6-13,15,22-32,34-42H,4-5,14,16-20H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,21-13-/t22-,23-,24+,25+,26+,27+,28-,29+,30+,31-,32?/m0/s1
InChIKeyDASONDJWGUJNLI-HYLPMEPBSA-N
MW626.78 g/mol
LogP1.11
Rot. Bonds3

About (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

(3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (PubChem CID 139589269) has the molecular formula C33H54O11 and a molecular weight of 626.78 g/mol. Its IUPAC name is (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Molecular Properties

Compound Name(3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
PubChem CID139589269
Molecular FormulaC33H54O11
Molecular Weight626.78 g/mol
Exact Mass626.37
IUPAC Name(3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCCC[C@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(/C)[C@H](O)C(O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C33H54O11/c1-4-5-14-27-29(39)19-25(36)17-23(34)16-24(35)18-26(37)20-30(40)32(42)31(41)21(2)13-11-9-7-6-8-10-12-15-28(38)22(3)44-33(27)43/h6-13,15,22-32,34-42H,4-5,14,16-20H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,21-13-/t22-,23-,24+,25+,26+,27+,28-,29+,30+,31-,32?/m0/s1
InChIKeyDASONDJWGUJNLI-HYLPMEPBSA-N
XLogP1.11
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 51.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The IUPAC name of (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (CID 139589269) is (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.
What is the SMILES notation for (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The canonical SMILES for (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is CCCC[C@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(/C)[C@H](O)C(O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H]1O.
What is the InChIKey of (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The InChIKey is DASONDJWGUJNLI-HYLPMEPBSA-N. The full InChI is InChI=1S/C33H54O11/c1-4-5-14-27-29(39)19-25(36)17-23(34)16-24(35)18-26(37)20-30(40)32(42)31(41)21(2)13-11-9-7-6-8-10-12-15-28(38)22(3)44-33(27)43/h6-13,15,22-32,34-42H,4-5,14,16-20H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,21-13-/t22-,23-,24+,25+,26+,27+,28-,29+,30+,31-,32?/m0/s1.
What are the key properties of (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
(3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one has a molecular weight of 626.78 g/mol, XLogP of 1.11, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28S)-3-butyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is sourced from PubChem (CID 139589269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).