(1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride

C33H46ClNO4 — CID 54757187

About (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride

(1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride (PubChem CID 54757187) has the molecular formula C33H46ClNO4 and a molecular weight of 556.19 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride.

Molecular Properties

• Compound Name: (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride
• PubChem CID: 54757187
• Molecular Formula: C33H46ClNO4
• Molecular Weight: 556.19 g/mol
• Exact Mass: 555.31
• IUPAC Name: (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride
• SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1C[C@@H]4CC[C@H]1C4)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl
• InChI: InChI=1S/C33H45NO4.ClH/c1-30(36,16-23-14-20-5-6-21(23)13-20)25-17-31-9-10-33(25,37-2)29-32(31)11-12-34(18-19-3-4-19)26(31)15-22-7-8-24(35)28(38-29)27(22)32;/h7-8,19-21,23,25-26,29,35-36H,3-6,9-18H2,1-2H3;1H/t20-,21+,23?,25-,26-,29-,30-,31-,32+,33-;/m1./s1
• InChIKey: QXBVVDGVVMNMQM-ZRVPHQNNSA-N
• XLogP: 5.62
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.19
LogP ≤ 5	5.62
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-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride?

The IUPAC name of (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride (CID 54757187) is (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride.

What is the SMILES notation for (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride?

The canonical SMILES for (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride is CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1C[C@@H]4CC[C@H]1C4)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl.

What is the InChIKey of (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride?

The InChIKey is QXBVVDGVVMNMQM-ZRVPHQNNSA-N. The full InChI is InChI=1S/C33H45NO4.ClH/c1-30(36,16-23-14-20-5-6-21(23)13-20)25-17-31-9-10-33(25,37-2)29-32(31)11-12-34(18-19-3-4-19)26(31)15-22-7-8-24(35)28(38-29)27(22)32;/h7-8,19-21,23,25-26,29,35-36H,3-6,9-18H2,1-2H3;1H/t20-,21+,23?,25-,26-,29-,30-,31-,32+,33-;/m1./s1.

What are the key properties of (1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride?

(1S,2S,6R,14R,15R,16R)-16-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride has a molecular weight of 556.19 g/mol, XLogP of 5.62, 6 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-[(2R)-1-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-hydroxypropan-2-yl]-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;hydrochloride is sourced from PubChem (CID 54757187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).