(3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one

C25H40O7 — CID 122226191

IUPAC(3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one
SMILESCO[C@@H]1CC(=O)O[C@H]([C@H](C)/C=C(\C)[C@H]2OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]2C)[C@@H]1C
InChIInChI=1S/C25H40O7/c1-14-8-7-9-15(2)23(32-25(29)22(28)19(26)11-10-14)16(3)12-17(4)24-18(5)20(30-6)13-21(27)31-24/h10-12,14-15,17-20,22-24,26,28H,7-9,13H2,1-6H3/b11-10+,16-12+/t14-,15+,17-,18-,19-,20-,22-,23+,24-/m1/s1
InChIKeyATUPLAXMGVMDBS-CRTAWCAISA-N
MW452.59 g/mol
LogP3.18
Rot. Bonds4

About (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one

(3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one (PubChem CID 122226191) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one.

Molecular Properties

Compound Name(3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one
PubChem CID122226191
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name(3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one
SMILESCO[C@@H]1CC(=O)O[C@H]([C@H](C)/C=C(\C)[C@H]2OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]2C)[C@@H]1C
InChIInChI=1S/C25H40O7/c1-14-8-7-9-15(2)23(32-25(29)22(28)19(26)11-10-14)16(3)12-17(4)24-18(5)20(30-6)13-21(27)31-24/h10-12,14-15,17-20,22-24,26,28H,7-9,13H2,1-6H3/b11-10+,16-12+/t14-,15+,17-,18-,19-,20-,22-,23+,24-/m1/s1
InChIKeyATUPLAXMGVMDBS-CRTAWCAISA-N
XLogP3.18
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one?
The IUPAC name of (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one (CID 122226191) is (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one.
What is the SMILES notation for (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one?
The canonical SMILES for (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one is CO[C@@H]1CC(=O)O[C@H]([C@H](C)/C=C(\C)[C@H]2OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]2C)[C@@H]1C.
What is the InChIKey of (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one?
The InChIKey is ATUPLAXMGVMDBS-CRTAWCAISA-N. The full InChI is InChI=1S/C25H40O7/c1-14-8-7-9-15(2)23(32-25(29)22(28)19(26)11-10-14)16(3)12-17(4)24-18(5)20(30-6)13-21(27)31-24/h10-12,14-15,17-20,22-24,26,28H,7-9,13H2,1-6H3/b11-10+,16-12+/t14-,15+,17-,18-,19-,20-,22-,23+,24-/m1/s1.
What are the key properties of (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one?
(3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one has a molecular weight of 452.59 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5E,7R,11S,12S)-3,4-dihydroxy-12-[(E,4R)-4-[(2R,3R,4R)-4-methoxy-3-methyl-6-oxooxan-2-yl]pent-2-en-2-yl]-7,11-dimethyl-1-oxacyclododec-5-en-2-one is sourced from PubChem (CID 122226191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).