(1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one

C15H24N2O4 — CID 15939845

IUPAC(1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
SMILESO=C1[C@@H](O)[C@H](O)C[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@@H](O)CCN1C3
InChIInChI=1S/C15H24N2O4/c18-10-1-2-16-6-8-3-9(11(16)4-10)7-17-12(8)5-13(19)14(20)15(17)21/h8-14,18-20H,1-7H2/t8-,9-,10-,11-,12+,13+,14-/m0/s1
InChIKeyFKCWQMCLWHDMHQ-YOOCBKBXSA-N
MW296.37 g/mol
LogP-1.22
Rot. Bonds

About (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one

(1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one (PubChem CID 15939845) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
PubChem CID15939845
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
SMILESO=C1[C@@H](O)[C@H](O)C[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@@H](O)CCN1C3
InChIInChI=1S/C15H24N2O4/c18-10-1-2-16-6-8-3-9(11(16)4-10)7-17-12(8)5-13(19)14(20)15(17)21/h8-14,18-20H,1-7H2/t8-,9-,10-,11-,12+,13+,14-/m0/s1
InChIKeyFKCWQMCLWHDMHQ-YOOCBKBXSA-N
XLogP-1.22
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one with MolForge

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Related Compounds

(1S,2R,9S,10S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 21139805
(1R,2S,4R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-ol
CID 162992981
4-hydroxy-12-methoxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 73201092
(2aS,8bR)-1,2,2a,3,5,6,7,8,8a,8b-decahydrocyclobuta[a]indolizin-7-ol
CID 82413598
[(1R,2S,4S,9R,10R,12S)-12-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
CID 154497457
(1S,2R,6R,8S)-1,2,6-trihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 139083129
12-hydroxy-15-aza-7-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-3,5-dien-6-olate
CID 163151365
12,17-dihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 73201048
(1R,2R,9R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 134715220
(1R,2R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 6101749
(1R,2R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 163184988
(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;dihydrochloride
CID 76970776

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one?
The IUPAC name of (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one (CID 15939845) is (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one.
What is the SMILES notation for (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one?
The canonical SMILES for (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one is O=C1[C@@H](O)[C@H](O)C[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@@H](O)CCN1C3.
What is the InChIKey of (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one?
The InChIKey is FKCWQMCLWHDMHQ-YOOCBKBXSA-N. The full InChI is InChI=1S/C15H24N2O4/c18-10-1-2-16-6-8-3-9(11(16)4-10)7-17-12(8)5-13(19)14(20)15(17)21/h8-14,18-20H,1-7H2/t8-,9-,10-,11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one?
(1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one has a molecular weight of 296.37 g/mol, XLogP of -1.22, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,9S,10S,12S)-4,5,12-trihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one is sourced from PubChem (CID 15939845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).