(1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid

C32H38N2O6S — CID 42608526

About (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid

(1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid (PubChem CID 42608526) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid.

Molecular Properties

• Compound Name: (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid
• PubChem CID: 42608526
• Molecular Formula: C32H38N2O6S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.25
• IUPAC Name: (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid
• SMILES: COc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314)CCCC6.CS(=O)(=O)O
• InChI: InChI=1S/C31H34N2O3.CH4O3S/c1-35-23-11-9-19-14-24-31(34)15-22-21-10-8-18-4-2-3-5-20(18)26(21)32-27(22)29-30(31,25(19)28(23)36-29)12-13-33(24)16-17-6-7-17;1-5(2,3)4/h8-11,17,24,29,32,34H,2-7,12-16H2,1H3;1H3,(H,2,3,4)/t24-,29-,30-,31+;/m0./s1
• InChIKey: YXHVGXQZUMKOQV-MUUVHOEUSA-N
• XLogP: 4.26
• TPSA: 112.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid?

The IUPAC name of (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid (CID 42608526) is (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid.

What is the SMILES notation for (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid?

The canonical SMILES for (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid is COc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314)CCCC6.CS(=O)(=O)O.

What is the InChIKey of (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid?

The InChIKey is YXHVGXQZUMKOQV-MUUVHOEUSA-N. The full InChI is InChI=1S/C31H34N2O3.CH4O3S/c1-35-23-11-9-19-14-24-31(34)15-22-21-10-8-18-4-2-3-5-20(18)26(21)32-27(22)29-30(31,25(19)28(23)36-29)12-13-33(24)16-17-6-7-17;1-5(2,3)4/h8-11,17,24,29,32,34H,2-7,12-16H2,1H3;1H3,(H,2,3,4)/t24-,29-,30-,31+;/m0./s1.

What are the key properties of (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid?

(1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid has a molecular weight of 578.73 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid is sourced from PubChem (CID 42608526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).