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

C33H54O12 — CID 163056279

IUPAC(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCC[C@H](O)[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@@H](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/C33H54O12/c1-4-12-27(39)30-28(40)18-24(36)16-22(34)15-23(35)17-25(37)19-29(41)32(43)31(42)20(2)13-10-8-6-5-7-9-11-14-26(38)21(3)45-33(30)44/h5-11,13-14,21-32,34-43H,4,12,15-19H2,1-3H3/b6-5-,9-7-,10-8-,14-11-,20-13-/t21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-/m0/s1
InChIKeyMELIVMKAQSVXIP-LBHYEDOMSA-N
MW642.78 g/mol
LogP0.08
Rot. Bonds3

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

(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (PubChem CID 163056279) has the molecular formula C33H54O12 and a molecular weight of 642.78 g/mol. Its IUPAC name is (3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Molecular Properties

Compound Name(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
PubChem CID163056279
Molecular FormulaC33H54O12
Molecular Weight642.78 g/mol
Exact Mass642.36
IUPAC Name(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCC[C@H](O)[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@@H](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/C33H54O12/c1-4-12-27(39)30-28(40)18-24(36)16-22(34)15-23(35)17-25(37)19-29(41)32(43)31(42)20(2)13-10-8-6-5-7-9-11-14-26(38)21(3)45-33(30)44/h5-11,13-14,21-32,34-43H,4,12,15-19H2,1-3H3/b6-5-,9-7-,10-8-,14-11-,20-13-/t21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-/m0/s1
InChIKeyMELIVMKAQSVXIP-LBHYEDOMSA-N
XLogP0.08
TPSA228.60 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 50.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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CID 85066906
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CID 155926004
(3R,4R,6R,8S,10R,12R,14R,16R,17Z,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
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14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione
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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The IUPAC name of (3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (CID 163056279) is (3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-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,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The canonical SMILES for (3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is CCC[C@H](O)[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@@H](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,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The InChIKey is MELIVMKAQSVXIP-LBHYEDOMSA-N. The full InChI is InChI=1S/C33H54O12/c1-4-12-27(39)30-28(40)18-24(36)16-22(34)15-23(35)17-25(37)19-29(41)32(43)31(42)20(2)13-10-8-6-5-7-9-11-14-26(38)21(3)45-33(30)44/h5-11,13-14,21-32,34-43H,4,12,15-19H2,1-3H3/b6-5-,9-7-,10-8-,14-11-,20-13-/t21-,22-,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,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one has a molecular weight of 642.78 g/mol, XLogP of 0.08, 3 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is sourced from PubChem (CID 163056279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).