[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C33H53NO9 — CID 58447130

IUPAC[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)C1O[C@@H]1C1NCCOC1(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/C33H53NO9/c1-9-25(39-8)22(4)29-30(43-29)31-33(7,40-18-17-34-31)15-10-11-20(2)28-21(3)12-13-26(41-23(5)35)32(6,38)16-14-24(36)19-27(37)42-28/h10-13,15,21-22,24-26,28-31,34,36,38H,9,14,16-19H2,1-8H3/b13-12+,15-10+,20-11+/t21-,22+,24+,25-,26-,28+,29?,30-,31?,32+,33?/m0/s1
InChIKeyHPOQLPPMRMIUNO-YZUVSNJMSA-N
MW607.79 g/mol
LogP3.40
Rot. Bonds9

About [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 58447130) has the molecular formula C33H53NO9 and a molecular weight of 607.79 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID58447130
Molecular FormulaC33H53NO9
Molecular Weight607.79 g/mol
Exact Mass607.37
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](OC)[C@@H](C)C1O[C@@H]1C1NCCOC1(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/C33H53NO9/c1-9-25(39-8)22(4)29-30(43-29)31-33(7,40-18-17-34-31)15-10-11-20(2)28-21(3)12-13-26(41-23(5)35)32(6,38)16-14-24(36)19-27(37)42-28/h10-13,15,21-22,24-26,28-31,34,36,38H,9,14,16-19H2,1-8H3/b13-12+,15-10+,20-11+/t21-,22+,24+,25-,26-,28+,29?,30-,31?,32+,33?/m0/s1
InChIKeyHPOQLPPMRMIUNO-YZUVSNJMSA-N
XLogP3.40
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.79
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-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)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 58447130) is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](OC)[C@@H](C)C1O[C@@H]1C1NCCOC1(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)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is HPOQLPPMRMIUNO-YZUVSNJMSA-N. The full InChI is InChI=1S/C33H53NO9/c1-9-25(39-8)22(4)29-30(43-29)31-33(7,40-18-17-34-31)15-10-11-20(2)28-21(3)12-13-26(41-23(5)35)32(6,38)16-14-24(36)19-27(37)42-28/h10-13,15,21-22,24-26,28-31,34,36,38H,9,14,16-19H2,1-8H3/b13-12+,15-10+,20-11+/t21-,22+,24+,25-,26-,28+,29?,30-,31?,32+,33?/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 607.79 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylmorpholin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58447130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).