[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C33H52O10 — CID 73349193

IUPAC[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C33H52O10/c1-10-26(39-9)22(5)31-32(43-31)30(41-24(7)35)20(3)13-11-12-19(2)29-21(4)14-15-27(40-23(6)34)33(8,38)17-16-25(36)18-28(37)42-29/h11-15,20-22,25-27,29-32,36,38H,10,16-18H2,1-9H3/b13-11+,15-14+,19-12+/t20-,21+,22-,25-,26+,27+,29-,30-,31-,32-,33-/m1/s1
InChIKeyZGAXDCROLUACLQ-ZOAOXCCHSA-N
MW608.77 g/mol
LogP4.22
Rot. Bonds11

About [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 73349193) has the molecular formula C33H52O10 and a molecular weight of 608.77 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID73349193
Molecular FormulaC33H52O10
Molecular Weight608.77 g/mol
Exact Mass608.36
IUPAC Name[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C33H52O10/c1-10-26(39-9)22(5)31-32(43-31)30(41-24(7)35)20(3)13-11-12-19(2)29-21(4)14-15-27(40-23(6)34)33(8,38)17-16-25(36)18-28(37)42-29/h11-15,20-22,25-27,29-32,36,38H,10,16-18H2,1-9H3/b13-11+,15-14+,19-12+/t20-,21+,22-,25-,26+,27+,29-,30-,31-,32-,33-/m1/s1
InChIKeyZGAXDCROLUACLQ-ZOAOXCCHSA-N
XLogP4.22
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.77
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 73349193) is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is ZGAXDCROLUACLQ-ZOAOXCCHSA-N. The full InChI is InChI=1S/C33H52O10/c1-10-26(39-9)22(5)31-32(43-31)30(41-24(7)35)20(3)13-11-12-19(2)29-21(4)14-15-27(40-23(6)34)33(8,38)17-16-25(36)18-28(37)42-29/h11-15,20-22,25-27,29-32,36,38H,10,16-18H2,1-9H3/b13-11+,15-14+,19-12+/t20-,21+,22-,25-,26+,27+,29-,30-,31-,32-,33-/m1/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 608.77 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 73349193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).