(4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C28H46O8 — CID 163019940

IUPAC(4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@@H](O)[C@H](C)[C@H]1O[C@@H]1C[C@](C)(O)/C=C/C=C(\C)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@H](O)/C=C\[C@H]1C
InChIInChI=1S/C28H46O8/c1-7-21(30)19(4)26-22(35-26)16-27(5,33)13-8-9-17(2)25-18(3)10-11-23(31)28(6,34)14-12-20(29)15-24(32)36-25/h8-11,13,18-23,25-26,29-31,33-34H,7,12,14-16H2,1-6H3/b11-10-,13-8+,17-9+/t18-,19+,20-,21-,22-,23-,25+,26-,27-,28-/m1/s1
InChIKeyUVGNDKLNNFHGQG-GFKTYKFKSA-N
MW510.67 g/mol
LogP2.57
Rot. Bonds8

About (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 163019940) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID163019940
Molecular FormulaC28H46O8
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Name(4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@@H](O)[C@H](C)[C@H]1O[C@@H]1C[C@](C)(O)/C=C/C=C(\C)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@H](O)/C=C\[C@H]1C
InChIInChI=1S/C28H46O8/c1-7-21(30)19(4)26-22(35-26)16-27(5,33)13-8-9-17(2)25-18(3)10-11-23(31)28(6,34)14-12-20(29)15-24(32)36-25/h8-11,13,18-23,25-26,29-31,33-34H,7,12,14-16H2,1-6H3/b11-10-,13-8+,17-9+/t18-,19+,20-,21-,22-,23-,25+,26-,27-,28-/m1/s1
InChIKeyUVGNDKLNNFHGQG-GFKTYKFKSA-N
XLogP2.57
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 163019940) is (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CC[C@@H](O)[C@H](C)[C@H]1O[C@@H]1C[C@](C)(O)/C=C/C=C(\C)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@H](O)/C=C\[C@H]1C.
What is the InChIKey of (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is UVGNDKLNNFHGQG-GFKTYKFKSA-N. The full InChI is InChI=1S/C28H46O8/c1-7-21(30)19(4)26-22(35-26)16-27(5,33)13-8-9-17(2)25-18(3)10-11-23(31)28(6,34)14-12-20(29)15-24(32)36-25/h8-11,13,18-23,25-26,29-31,33-34H,7,12,14-16H2,1-6H3/b11-10-,13-8+,17-9+/t18-,19+,20-,21-,22-,23-,25+,26-,27-,28-/m1/s1.
What are the key properties of (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 510.67 g/mol, XLogP of 2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 163019940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).