(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

C24H34N2O4 — CID 146188596

IUPAC(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\C=C\C(C)c1ccncn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)C/C=C/[C@@H]1C
InChIInChI=1S/C24H34N2O4/c1-17(21-11-14-25-16-26-21)7-5-8-18(2)23-19(3)9-6-12-24(4,29)13-10-20(27)15-22(28)30-23/h5-9,11,14,16-17,19-20,23,27,29H,10,12-13,15H2,1-4H3/b7-5+,9-6+,18-8+/t17?,19-,20+,23+,24-/m0/s1
InChIKeyWTPGDZVTUDNZEP-RDGHMCOYSA-N
MW414.55 g/mol
LogP3.87
Rot. Bonds4

About (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 146188596) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID146188596
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\C=C\C(C)c1ccncn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)C/C=C/[C@@H]1C
InChIInChI=1S/C24H34N2O4/c1-17(21-11-14-25-16-26-21)7-5-8-18(2)23-19(3)9-6-12-24(4,29)13-10-20(27)15-22(28)30-23/h5-9,11,14,16-17,19-20,23,27,29H,10,12-13,15H2,1-4H3/b7-5+,9-6+,18-8+/t17?,19-,20+,23+,24-/m0/s1
InChIKeyWTPGDZVTUDNZEP-RDGHMCOYSA-N
XLogP3.87
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 146188596) is (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is C/C(=C\C=C\C(C)c1ccncn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)C/C=C/[C@@H]1C.
What is the InChIKey of (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is WTPGDZVTUDNZEP-RDGHMCOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-17(21-11-14-25-16-26-21)7-5-8-18(2)23-19(3)9-6-12-24(4,29)13-10-20(27)15-22(28)30-23/h5-9,11,14,16-17,19-20,23,27,29H,10,12-13,15H2,1-4H3/b7-5+,9-6+,18-8+/t17?,19-,20+,23+,24-/m0/s1.
What are the key properties of (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
(4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 414.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,9E,11S,12S)-4,7-dihydroxy-7,11-dimethyl-12-[(2E,4E)-6-pyrimidin-4-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 146188596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).