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

C28H46O7 — CID 16731468

IUPAC(4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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@H](C)/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/C28H46O7/c1-7-22(30)20(5)27-23(34-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(31)28(6,33)14-13-21(29)16-25(32)35-26/h8-12,17,19-24,26-27,29-31,33H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+/t17-,19+,20-,21-,22+,23-,24+,26-,27-,28-/m1/s1
InChIKeyLTXWIJFJMWETHY-VZSAGGBRSA-N
MW494.67 g/mol
LogP3.45
Rot. Bonds8

About (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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 16731468) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID16731468
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name(4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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@H](C)/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/C28H46O7/c1-7-22(30)20(5)27-23(34-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(31)28(6,33)14-13-21(29)16-25(32)35-26/h8-12,17,19-24,26-27,29-31,33H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+/t17-,19+,20-,21-,22+,23-,24+,26-,27-,28-/m1/s1
InChIKeyLTXWIJFJMWETHY-VZSAGGBRSA-N
XLogP3.45
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 16731468) is (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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@H](C)/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,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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 LTXWIJFJMWETHY-VZSAGGBRSA-N. The full InChI is InChI=1S/C28H46O7/c1-7-22(30)20(5)27-23(34-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(31)28(6,33)14-13-21(29)16-25(32)35-26/h8-12,17,19-24,26-27,29-31,33H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+/t17-,19+,20-,21-,22+,23-,24+,26-,27-,28-/m1/s1.
What are the key properties of (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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 494.67 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9E,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-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 16731468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).