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

C33H54N2O8 — CID 46243785

IUPAC[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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)[C@H]1O[C@@H]1C1NCCNC1(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/C33H54N2O8/c1-9-25(40-8)22(4)29-30(43-29)31-32(6,35-18-17-34-31)15-10-11-20(2)28-21(3)12-13-26(41-23(5)36)33(7,39)16-14-24(37)19-27(38)42-28/h10-13,15,21-22,24-26,28-31,34-35,37,39H,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
InChIKeyQXVORDXQSHCYOS-ZEXALJLRSA-N
MW606.80 g/mol
LogP2.97
Rot. Bonds9

About [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 46243785) has the molecular formula C33H54N2O8 and a molecular weight of 606.80 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID46243785
Molecular FormulaC33H54N2O8
Molecular Weight606.80 g/mol
Exact Mass606.39
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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)[C@H]1O[C@@H]1C1NCCNC1(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/C33H54N2O8/c1-9-25(40-8)22(4)29-30(43-29)31-32(6,35-18-17-34-31)15-10-11-20(2)28-21(3)12-13-26(41-23(5)36)33(7,39)16-14-24(37)19-27(38)42-28/h10-13,15,21-22,24-26,28-31,34-35,37,39H,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
InChIKeyQXVORDXQSHCYOS-ZEXALJLRSA-N
XLogP2.97
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.80
LogP ≤ 52.97
H-Bond Donors ≤ 54
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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 46243785) is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-5-[3-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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)[C@H]1O[C@@H]1C1NCCNC1(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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is QXVORDXQSHCYOS-ZEXALJLRSA-N. The full InChI is InChI=1S/C33H54N2O8/c1-9-25(40-8)22(4)29-30(43-29)31-32(6,35-18-17-34-31)15-10-11-20(2)28-21(3)12-13-26(41-23(5)36)33(7,39)16-14-24(37)19-27(38)42-28/h10-13,15,21-22,24-26,28-31,34-35,37,39H,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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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 606.80 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 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,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylpiperazin-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 46243785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).