(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

C34H43NO6S — CID 159807893

About (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (PubChem CID 159807893) has the molecular formula C34H43NO6S and a molecular weight of 593.79 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.

Molecular Properties

• Compound Name: (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
• PubChem CID: 159807893
• Molecular Formula: C34H43NO6S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.28
• IUPAC Name: (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
• SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc(CS(C)(=O)=O)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
• InChI: InChI=1S/C34H43NO6S/c1-38-27-10-9-25-16-28-32-11-12-34(39-2,26(17-32)20-40-19-23-5-4-6-24(15-23)21-42(3,36)37)31-33(32,29(25)30(27)41-31)13-14-35(28)18-22-7-8-22/h4-6,9-10,15,22,26,28,31H,7-8,11-14,16-21H2,1-3H3/t26-,28-,31-,32-,33+,34-/m1/s1
• InChIKey: NKQFCEVNYIWQKT-DPODCYPTSA-N
• XLogP: 4.68
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?

The IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (CID 159807893) is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.

What is the SMILES notation for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?

The canonical SMILES for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc(CS(C)(=O)=O)c4)[C@@H](C2)N(CC2CC2)CC[C@]315.

What is the InChIKey of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?

The InChIKey is NKQFCEVNYIWQKT-DPODCYPTSA-N. The full InChI is InChI=1S/C34H43NO6S/c1-38-27-10-9-25-16-28-32-11-12-34(39-2,26(17-32)20-40-19-23-5-4-6-24(15-23)21-42(3,36)37)31-33(32,29(25)30(27)41-31)13-14-35(28)18-22-7-8-22/h4-6,9-10,15,22,26,28,31H,7-8,11-14,16-21H2,1-3H3/t26-,28-,31-,32-,33+,34-/m1/s1.

What are the key properties of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?

(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene has a molecular weight of 593.79 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is sourced from PubChem (CID 159807893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).