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

C33H54O10 — CID 11585278

IUPAC(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-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[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/C33H54O10/c1-4-5-14-29-32(41)21-28(38)19-26(36)17-24(34)16-25(35)18-27(37)20-31(40)22(2)13-11-9-7-6-8-10-12-15-30(39)23(3)43-33(29)42/h6-13,15,23-32,34-41H,4-5,14,16-21H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,22-13+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+/m1/s1
InChIKeyQAPUWNJNUGPVPM-ODCCBLIFSA-N
MW610.79 g/mol
LogP2.14
Rot. Bonds3

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

(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (PubChem CID 11585278) has the molecular formula C33H54O10 and a molecular weight of 610.79 g/mol. Its IUPAC name is (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Molecular Properties

Compound Name(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
PubChem CID11585278
Molecular FormulaC33H54O10
Molecular Weight610.79 g/mol
Exact Mass610.37
IUPAC Name(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-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[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/C33H54O10/c1-4-5-14-29-32(41)21-28(38)19-26(36)17-24(34)16-25(35)18-27(37)20-31(40)22(2)13-11-9-7-6-8-10-12-15-30(39)23(3)43-33(29)42/h6-13,15,23-32,34-41H,4-5,14,16-21H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,22-13+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+/m1/s1
InChIKeyQAPUWNJNUGPVPM-ODCCBLIFSA-N
XLogP2.14
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 52.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-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,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The IUPAC name of (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (CID 11585278) is (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.
What is the SMILES notation for (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The canonical SMILES for (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-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[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,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The InChIKey is QAPUWNJNUGPVPM-ODCCBLIFSA-N. The full InChI is InChI=1S/C33H54O10/c1-4-5-14-29-32(41)21-28(38)19-26(36)17-24(34)16-25(35)18-27(37)20-31(40)22(2)13-11-9-7-6-8-10-12-15-30(39)23(3)43-33(29)42/h6-13,15,23-32,34-41H,4-5,14,16-21H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,22-13+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+/m1/s1.
What are the key properties of (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one has a molecular weight of 610.79 g/mol, XLogP of 2.14, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is sourced from PubChem (CID 11585278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).