(1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone

C45H62N2O7 — CID 91485733

About (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone

(1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone (PubChem CID 91485733) has the molecular formula C45H62N2O7 and a molecular weight of 743.00 g/mol. Its IUPAC name is (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone.

Molecular Properties

• Compound Name: (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone
• PubChem CID: 91485733
• Molecular Formula: C45H62N2O7
• Molecular Weight: 743.00 g/mol
• Exact Mass: 742.46
• IUPAC Name: (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3.Cc1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
• InChI: InChI=1S/C23H31NO4.C22H31NO3/c1-14(25)18-6-5-16-11-19-23(28)8-7-17(26)12-22(23,20(16)21(18)27)9-10-24(19)13-15-3-2-4-15;1-14-5-6-16-11-18-22(26)8-7-17(24)12-21(22,19(16)20(14)25)9-10-23(18)13-15-3-2-4-15/h5-6,15,17,19,26-28H,2-4,7-13H2,1H3;5-6,15,17-18,24-26H,2-4,7-13H2,1H3/t17-,19-,22-,23-;17-,18+,21+,22+/m10/s1
• InChIKey: TZUZYTPCKCYHAP-FKHKWDEHSA-N
• XLogP: 5.18
• TPSA: 144.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone?

The IUPAC name of (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone (CID 91485733) is (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone.

What is the SMILES notation for (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone?

The canonical SMILES for (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone is CC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3.Cc1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3.

What is the InChIKey of (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone?

The InChIKey is TZUZYTPCKCYHAP-FKHKWDEHSA-N. The full InChI is InChI=1S/C23H31NO4.C22H31NO3/c1-14(25)18-6-5-16-11-19-23(28)8-7-17(26)12-22(23,20(16)21(18)27)9-10-24(19)13-15-3-2-4-15;1-14-5-6-16-11-18-22(26)8-7-17(24)12-21(22,19(16)20(14)25)9-10-23(18)13-15-3-2-4-15/h5-6,15,17,19,26-28H,2-4,7-13H2,1H3;5-6,15,17-18,24-26H,2-4,7-13H2,1H3/t17-,19-,22-,23-;17-,18+,21+,22+/m10/s1.

What are the key properties of (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone?

(1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone has a molecular weight of 743.00 g/mol, XLogP of 5.18, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone is sourced from PubChem (CID 91485733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).