[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate

C42H65N3O12 — CID 155126272

IUPAC[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate
SMILESCCC(O)C(C)[C@@H]1O[C@H]1CC(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCN(CCOCCN3C(=O)C=CC3=O)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C42H65N3O12/c1-8-32(47)30(4)39-33(55-39)27-41(5,52)16-9-10-28(2)38-29(3)11-12-34(42(6,53-7)17-15-31(46)26-37(50)57-38)56-40(51)44-20-18-43(19-21-44)22-24-54-25-23-45-35(48)13-14-36(45)49/h9-14,16,29-34,38-39,46-47,52H,8,15,17-27H2,1-7H3/b12-11+,16-9+,28-10+/t29-,30?,31+,32?,33-,34-,38+,39-,41?,42+/m0/s1
InChIKeyIIPFEYGFUAMDTL-AIDVFYLLSA-N
MW803.99 g/mol
LogP2.92
Rot. Bonds16

About [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate (PubChem CID 155126272) has the molecular formula C42H65N3O12 and a molecular weight of 803.99 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate
PubChem CID155126272
Molecular FormulaC42H65N3O12
Molecular Weight803.99 g/mol
Exact Mass803.46
IUPAC Name[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate
SMILESCCC(O)C(C)[C@@H]1O[C@H]1CC(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCN(CCOCCN3C(=O)C=CC3=O)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C42H65N3O12/c1-8-32(47)30(4)39-33(55-39)27-41(5,52)16-9-10-28(2)38-29(3)11-12-34(42(6,53-7)17-15-31(46)26-37(50)57-38)56-40(51)44-20-18-43(19-21-44)22-24-54-25-23-45-35(48)13-14-36(45)49/h9-14,16,29-34,38-39,46-47,52H,8,15,17-27H2,1-7H3/b12-11+,16-9+,28-10+/t29-,30?,31+,32?,33-,34-,38+,39-,41?,42+/m0/s1
InChIKeyIIPFEYGFUAMDTL-AIDVFYLLSA-N
XLogP2.92
TPSA188.14 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.99
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate (CID 155126272) is [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate is CCC(O)C(C)[C@@H]1O[C@H]1CC(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCN(CCOCCN3C(=O)C=CC3=O)CC2)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is IIPFEYGFUAMDTL-AIDVFYLLSA-N. The full InChI is InChI=1S/C42H65N3O12/c1-8-32(47)30(4)39-33(55-39)27-41(5,52)16-9-10-28(2)38-29(3)11-12-34(42(6,53-7)17-15-31(46)26-37(50)57-38)56-40(51)44-20-18-43(19-21-44)22-24-54-25-23-45-35(48)13-14-36(45)49/h9-14,16,29-34,38-39,46-47,52H,8,15,17-27H2,1-7H3/b12-11+,16-9+,28-10+/t29-,30?,31+,32?,33-,34-,38+,39-,41?,42+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate?
[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 803.99 g/mol, XLogP of 2.92, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 155126272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).