(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

C36H57N3O4 — CID 146188512

IUPAC(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCCN(C)C1CCCCC(/C(=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](C)/C=C/[C@@H]2C)C(C)c2ccncn2)C1
InChIInChI=1S/C36H57N3O4/c1-8-21-39(7)30-12-10-9-11-29(22-30)32(28(5)33-18-20-37-24-38-33)16-14-26(3)35-25(2)13-15-27(4)36(6,42)19-17-31(40)23-34(41)43-35/h13-16,18,20,24-25,27-31,35,40,42H,8-12,17,19,21-23H2,1-7H3/b15-13+,26-14+,32-16-/t25-,27-,28?,29?,30?,31+,35-,36+/m0/s1
InChIKeyUUXOIZVDVNFTBG-WWCPMTDHSA-N
MW595.87 g/mol
LogP6.78
Rot. Bonds8

About (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 146188512) has the molecular formula C36H57N3O4 and a molecular weight of 595.87 g/mol. Its IUPAC name is (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID146188512
Molecular FormulaC36H57N3O4
Molecular Weight595.87 g/mol
Exact Mass595.43
IUPAC Name(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCCN(C)C1CCCCC(/C(=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](C)/C=C/[C@@H]2C)C(C)c2ccncn2)C1
InChIInChI=1S/C36H57N3O4/c1-8-21-39(7)30-12-10-9-11-29(22-30)32(28(5)33-18-20-37-24-38-33)16-14-26(3)35-25(2)13-15-27(4)36(6,42)19-17-31(40)23-34(41)43-35/h13-16,18,20,24-25,27-31,35,40,42H,8-12,17,19,21-23H2,1-7H3/b15-13+,26-14+,32-16-/t25-,27-,28?,29?,30?,31+,35-,36+/m0/s1
InChIKeyUUXOIZVDVNFTBG-WWCPMTDHSA-N
XLogP6.78
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 146188512) is (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is CCCN(C)C1CCCCC(/C(=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](C)/C=C/[C@@H]2C)C(C)c2ccncn2)C1.
What is the InChIKey of (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is UUXOIZVDVNFTBG-WWCPMTDHSA-N. The full InChI is InChI=1S/C36H57N3O4/c1-8-21-39(7)30-12-10-9-11-29(22-30)32(28(5)33-18-20-37-24-38-33)16-14-26(3)35-25(2)13-15-27(4)36(6,42)19-17-31(40)23-34(41)43-35/h13-16,18,20,24-25,27-31,35,40,42H,8-12,17,19,21-23H2,1-7H3/b15-13+,26-14+,32-16-/t25-,27-,28?,29?,30?,31+,35-,36+/m0/s1.
What are the key properties of (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 595.87 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-7,8,11-trimethyl-12-[(2E,4E)-5-[3-[methyl(propyl)amino]cycloheptyl]-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 146188512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).