(18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid

C60H66N6O12S2 — CID 161221252

About (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid

(18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid (PubChem CID 161221252) has the molecular formula C60H66N6O12S2 and a molecular weight of 1127.35 g/mol. Its IUPAC name is (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid.

Molecular Properties

• Compound Name: (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid
• PubChem CID: 161221252
• Molecular Formula: C60H66N6O12S2
• Molecular Weight: 1127.35 g/mol
• Exact Mass: 1126.42
• IUPAC Name: (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid
• SMILES: CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCO1.CN(C)C[C@H]1CCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCO1.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/2C29H29N3O3.2CH4O3S/c2*1-30(2)16-19-11-12-31-17-22(20-7-3-5-9-24(20)31)28-26(33)15-27(34)29(28)23-18-32(13-14-35-19)25-10-6-4-8-21(23)25;2*1-5(2,3)4/h2*3-10,17-19H,11-16H2,1-2H3;2*1H3,(H,2,3,4)/t2*19-;;/m10../s1
• InChIKey: PLHPIYHDUFPEMB-DZXWATMVSA-N
• XLogP: 7.81
• TPSA: 221.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.35
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid?

The IUPAC name of (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid (CID 161221252) is (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid.

What is the SMILES notation for (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid?

The canonical SMILES for (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid is CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCO1.CN(C)C[C@H]1CCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCO1.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid?

The InChIKey is PLHPIYHDUFPEMB-DZXWATMVSA-N. The full InChI is InChI=1S/2C29H29N3O3.2CH4O3S/c2*1-30(2)16-19-11-12-31-17-22(20-7-3-5-9-24(20)31)28-26(33)15-27(34)29(28)23-18-32(13-14-35-19)25-10-6-4-8-21(23)25;2*1-5(2,3)4/h2*3-10,17-19H,11-16H2,1-2H3;2*1H3,(H,2,3,4)/t2*19-;;/m10../s1.

What are the key properties of (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid?

(18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid has a molecular weight of 1127.35 g/mol, XLogP of 7.81, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid is sourced from PubChem (CID 161221252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).