[(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;formic acid

C34H56N2O10 — CID 46243872

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;formic acid
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.O=CO
InChIInChI=1S/C33H54N2O8.CH2O2/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;2-1-3/h10-13,15,21-22,24-26,28-31,34-35,37,39H,9,14,16-19H2,1-8H3;1H,(H,2,3)/b13-12+,15-10+,20-11+;/t21-,22+,24+,25-,26-,28+,29+,30-,31?,32?,33+;/m0./s1
InChIKeyKXGCTXJCXCJJGO-MJXWJOISSA-N
MW652.83 g/mol
LogP2.67
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;formic acid

[(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;formic acid (PubChem CID 46243872) has the molecular formula C34H56N2O10 and a molecular weight of 652.83 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;formic acid.

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;formic acid
PubChem CID46243872
Molecular FormulaC34H56N2O10
Molecular Weight652.83 g/mol
Exact Mass652.39
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;formic acid
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.O=CO
InChIInChI=1S/C33H54N2O8.CH2O2/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;2-1-3/h10-13,15,21-22,24-26,28-31,34-35,37,39H,9,14,16-19H2,1-8H3;1H,(H,2,3)/b13-12+,15-10+,20-11+;/t21-,22+,24+,25-,26-,28+,29+,30-,31?,32?,33+;/m0./s1
InChIKeyKXGCTXJCXCJJGO-MJXWJOISSA-N
XLogP2.67
TPSA176.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-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;formic acid 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;formic acid?
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;formic acid (CID 46243872) 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;formic acid.
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;formic acid?
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;formic acid 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.O=CO.
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;formic acid?
The InChIKey is KXGCTXJCXCJJGO-MJXWJOISSA-N. The full InChI is InChI=1S/C33H54N2O8.CH2O2/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;2-1-3/h10-13,15,21-22,24-26,28-31,34-35,37,39H,9,14,16-19H2,1-8H3;1H,(H,2,3)/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;formic acid?
[(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;formic acid has a molecular weight of 652.83 g/mol, XLogP of 2.67, 9 rotatable bonds, 5 hydrogen bond donors, and 11 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;formic acid is sourced from PubChem (CID 46243872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).