(1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C32H45NO4 — CID 71625028

About (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

(1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (PubChem CID 71625028) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.

Molecular Properties

• Compound Name: (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
• PubChem CID: 71625028
• Molecular Formula: C32H45NO4
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.33
• IUPAC Name: (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
• SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
• InChI: InChI=1S/C32H45NO4/c1-36-32-14-13-30(18-23(32)24(34)11-9-20-5-3-2-4-6-20)26-17-22-10-12-25(35)28-27(22)31(30,29(32)37-28)15-16-33(26)19-21-7-8-21/h10,12,20-21,23-24,26,29,34-35H,2-9,11,13-19H2,1H3/t23-,24-,26-,29-,30-,31+,32-/m1/s1
• InChIKey: NJGRAUIMWPFJGV-SSJILJQQSA-N
• XLogP: 5.34
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?

The IUPAC name of (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (CID 71625028) is (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.

What is the SMILES notation for (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?

The canonical SMILES for (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.

What is the InChIKey of (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?

The InChIKey is NJGRAUIMWPFJGV-SSJILJQQSA-N. The full InChI is InChI=1S/C32H45NO4/c1-36-32-14-13-30(18-23(32)24(34)11-9-20-5-3-2-4-6-20)26-17-22-10-12-25(35)28-27(22)31(30,29(32)37-28)15-16-33(26)19-21-7-8-21/h10,12,20-21,23-24,26,29,34-35H,2-9,11,13-19H2,1H3/t23-,24-,26-,29-,30-,31+,32-/m1/s1.

What are the key properties of (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?

(1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol has a molecular weight of 507.72 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,14R,15R,16R)-16-[(1R)-3-cyclohexyl-1-hydroxypropyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is sourced from PubChem (CID 71625028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).