2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid

C29H47NO8 — CID 146173683

IUPAC2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid
SMILESCCCCN(C)C(=O)OCC(C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](CC(=O)O)/C=C/[C@@H]1C
InChIInChI=1S/C29H47NO8/c1-7-8-16-30(6)28(35)37-19-20(2)10-9-11-21(3)27-22(4)12-13-23(17-25(32)33)29(5,36)15-14-24(31)18-26(34)38-27/h9-13,20,22-24,27,31,36H,7-8,14-19H2,1-6H3,(H,32,33)/b10-9+,13-12+,21-11+/t20?,22-,23+,24-,27+,29-/m0/s1
InChIKeyPHBBUILOWGMAHV-GMVQHLTOSA-N
MW537.69 g/mol
LogP4.48
Rot. Bonds10

About 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid

2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid (PubChem CID 146173683) has the molecular formula C29H47NO8 and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid
PubChem CID146173683
Molecular FormulaC29H47NO8
Molecular Weight537.69 g/mol
Exact Mass537.33
IUPAC Name2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid
SMILESCCCCN(C)C(=O)OCC(C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](CC(=O)O)/C=C/[C@@H]1C
InChIInChI=1S/C29H47NO8/c1-7-8-16-30(6)28(35)37-19-20(2)10-9-11-21(3)27-22(4)12-13-23(17-25(32)33)29(5,36)15-14-24(31)18-26(34)38-27/h9-13,20,22-24,27,31,36H,7-8,14-19H2,1-6H3,(H,32,33)/b10-9+,13-12+,21-11+/t20?,22-,23+,24-,27+,29-/m0/s1
InChIKeyPHBBUILOWGMAHV-GMVQHLTOSA-N
XLogP4.48
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid (CID 146173683) is 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid is CCCCN(C)C(=O)OCC(C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](CC(=O)O)/C=C/[C@@H]1C.
What is the InChIKey of 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid?
The InChIKey is PHBBUILOWGMAHV-GMVQHLTOSA-N. The full InChI is InChI=1S/C29H47NO8/c1-7-8-16-30(6)28(35)37-19-20(2)10-9-11-21(3)27-22(4)12-13-23(17-25(32)33)29(5,36)15-14-24(31)18-26(34)38-27/h9-13,20,22-24,27,31,36H,7-8,14-19H2,1-6H3,(H,32,33)/b10-9+,13-12+,21-11+/t20?,22-,23+,24-,27+,29-/m0/s1.
What are the key properties of 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid?
2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid has a molecular weight of 537.69 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4E,6S,7S,10S)-2-[(2E,4E)-7-[butyl(methyl)carbamoyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]acetic acid is sourced from PubChem (CID 146173683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).