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

C29H47NO9 — CID 155783720

IUPAC[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@@H](O)[C@@H](C)NC(=O)OC[C@@H](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/C29H47NO9/c1-8-24(33)21(5)30-28(35)37-17-18(2)10-9-11-19(3)27-20(4)12-13-25(38-22(6)31)29(7,36)15-14-23(32)16-26(34)39-27/h9-13,18,20-21,23-25,27,32-33,36H,8,14-17H2,1-7H3,(H,30,35)/b10-9+,13-12-,19-11+/t18-,20-,21+,23-,24+,25-,27+,29-/m0/s1
InChIKeyJHQLFPODFCNNLV-HPVNQAICSA-N
MW553.69 g/mol
LogP3.34
Rot. Bonds9

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

[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 155783720) has the molecular formula C29H47NO9 and a molecular weight of 553.69 g/mol. Its IUPAC name is [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID155783720
Molecular FormulaC29H47NO9
Molecular Weight553.69 g/mol
Exact Mass553.33
IUPAC Name[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@@H](O)[C@@H](C)NC(=O)OC[C@@H](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/C29H47NO9/c1-8-24(33)21(5)30-28(35)37-17-18(2)10-9-11-19(3)27-20(4)12-13-25(38-22(6)31)29(7,36)15-14-23(32)16-26(34)39-27/h9-13,18,20-21,23-25,27,32-33,36H,8,14-17H2,1-7H3,(H,30,35)/b10-9+,13-12-,19-11+/t18-,20-,21+,23-,24+,25-,27+,29-/m0/s1
InChIKeyJHQLFPODFCNNLV-HPVNQAICSA-N
XLogP3.34
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

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Related Compounds

[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 155783657
[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-(dimethylcarbamoyloxy)-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146173313
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(dimethylcarbamoyloxy)-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146188442
[(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 21024102
[(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22185915
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-7-[2-methoxyethyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146188618
[7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 123394390
[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate
CID 177306001
[(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 172689719
[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(2S,3R)-3-[(2R)-3-oxopentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 162857841
[(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
[(4Z)-2-[(2E,4E)-8,11-diacetyloxy-9-chloro-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22186028

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 155783720) is [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-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,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@@H](O)[C@@H](C)NC(=O)OC[C@@H](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,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is JHQLFPODFCNNLV-HPVNQAICSA-N. The full InChI is InChI=1S/C29H47NO9/c1-8-24(33)21(5)30-28(35)37-17-18(2)10-9-11-19(3)27-20(4)12-13-25(38-22(6)31)29(7,36)15-14-23(32)16-26(34)39-27/h9-13,18,20-21,23-25,27,32-33,36H,8,14-17H2,1-7H3,(H,30,35)/b10-9+,13-12-,19-11+/t18-,20-,21+,23-,24+,25-,27+,29-/m0/s1.
What are the key properties of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 553.69 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 155783720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).