[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C29H47NO7 — CID 158970378

IUPAC[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(=O)N(C)C(C)C)OC(=O)C[C@H](C)CC[C@@]1(C)O
InChIInChI=1S/C29H47NO7/c1-19(2)30(9)28(33)35-18-21(4)11-10-12-22(5)27-23(6)13-14-25(36-24(7)31)29(8,34)16-15-20(3)17-26(32)37-27/h10-14,19-21,23,25,27,34H,15-18H2,1-9H3/b11-10+,14-13+,22-12+/t20-,21-,23+,25+,27-,29-/m1/s1
InChIKeyNAVPEYPPCYBATD-NZHIKGHMSA-N
MW521.70 g/mol
LogP5.21
Rot. Bonds7

About [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 158970378) has the molecular formula C29H47NO7 and a molecular weight of 521.70 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID158970378
Molecular FormulaC29H47NO7
Molecular Weight521.70 g/mol
Exact Mass521.34
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(=O)N(C)C(C)C)OC(=O)C[C@H](C)CC[C@@]1(C)O
InChIInChI=1S/C29H47NO7/c1-19(2)30(9)28(33)35-18-21(4)11-10-12-22(5)27-23(6)13-14-25(36-24(7)31)29(8,34)16-15-20(3)17-26(32)37-27/h10-14,19-21,23,25,27,34H,15-18H2,1-9H3/b11-10+,14-13+,22-12+/t20-,21-,23+,25+,27-,29-/m1/s1
InChIKeyNAVPEYPPCYBATD-NZHIKGHMSA-N
XLogP5.21
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 158970378) is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(=O)N(C)C(C)C)OC(=O)C[C@H](C)CC[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is NAVPEYPPCYBATD-NZHIKGHMSA-N. The full InChI is InChI=1S/C29H47NO7/c1-19(2)30(9)28(33)35-18-21(4)11-10-12-22(5)27-23(6)13-14-25(36-24(7)31)29(8,34)16-15-20(3)17-26(32)37-27/h10-14,19-21,23,25,27,34H,15-18H2,1-9H3/b11-10+,14-13+,22-12+/t20-,21-,23+,25+,27-,29-/m1/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 521.70 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-[methyl(propan-2-yl)carbamoyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 158970378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).