[(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C29H46O8 — CID 162848673

IUPAC[(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@H](C)/C=C/C=C(\C)[C@H]1C/C=C/[C@@H](OC(C)=O)[C@H](C)[C@H](O)C[C@H](O)CC(=O)O1
InChIInChI=1S/C29H46O8/c1-7-23(32)20(5)29-27(37-29)14-17(2)10-8-11-18(3)25-12-9-13-26(35-21(6)30)19(4)24(33)15-22(31)16-28(34)36-25/h8-11,13,17,19-20,22-27,29,31-33H,7,12,14-16H2,1-6H3/b10-8+,13-9+,18-11+/t17-,19+,20+,22-,23-,24+,25+,26+,27+,29+/m0/s1
InChIKeyZZRKGGZKAAVNDB-HIUZHGGZSA-N
MW522.68 g/mol
LogP3.63
Rot. Bonds9

About [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 162848673) has the molecular formula C29H46O8 and a molecular weight of 522.68 g/mol. Its IUPAC name is [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID162848673
Molecular FormulaC29H46O8
Molecular Weight522.68 g/mol
Exact Mass522.32
IUPAC Name[(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@H](C)/C=C/C=C(\C)[C@H]1C/C=C/[C@@H](OC(C)=O)[C@H](C)[C@H](O)C[C@H](O)CC(=O)O1
InChIInChI=1S/C29H46O8/c1-7-23(32)20(5)29-27(37-29)14-17(2)10-8-11-18(3)25-12-9-13-26(35-21(6)30)19(4)24(33)15-22(31)16-28(34)36-25/h8-11,13,17,19-20,22-27,29,31-33H,7,12,14-16H2,1-6H3/b10-8+,13-9+,18-11+/t17-,19+,20+,22-,23-,24+,25+,26+,27+,29+/m0/s1
InChIKeyZZRKGGZKAAVNDB-HIUZHGGZSA-N
XLogP3.63
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 91045476
[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate
CID 72963620
[(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 87252253
4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one
CID 72967913
[(2S,3S,4E,6R,7R,10S)-10-hydroxy-2-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2R,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146173661
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-butylcarbamate
CID 90443355
[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(2-chloroacetyl)carbamate
CID 21024039
[(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate
CID 123387608
[(4Z)-2-[(2E,4E)-7-[3-(3-carbamoyloxypentan-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 22186059
[(3S,4S,5Z)-3-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate
CID 140532959
[3-[(2Z,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-methyl-1-oxa-2-azacyclododec-5-en-7-yl] acetate
CID 173150426
[(9E)-8-acetyloxy-7-hydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 4-methylpiperazine-1-carboxylate
CID 21023998

Frequently Asked Questions

What is the IUPAC name of [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 162848673) is [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@H](C)/C=C/C=C(\C)[C@H]1C/C=C/[C@@H](OC(C)=O)[C@H](C)[C@H](O)C[C@H](O)CC(=O)O1.
What is the InChIKey of [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is ZZRKGGZKAAVNDB-HIUZHGGZSA-N. The full InChI is InChI=1S/C29H46O8/c1-7-23(32)20(5)29-27(37-29)14-17(2)10-8-11-18(3)25-12-9-13-26(35-21(6)30)19(4)24(33)15-22(31)16-28(34)36-25/h8-11,13,17,19-20,22-27,29,31-33H,7,12,14-16H2,1-6H3/b10-8+,13-9+,18-11+/t17-,19+,20+,22-,23-,24+,25+,26+,27+,29+/m0/s1.
What are the key properties of [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 522.68 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 162848673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).