(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C32H39NO5 — CID 90306874

About (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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 90306874) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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: 90306874
• Molecular Formula: C32H39NO5
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.28
• IUPAC Name: (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
• SMILES: COc1ccc([C@H](O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(O)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
• InChI: InChI=1S/C32H39NO5/c1-29(27(35)20-6-9-22(36-2)10-7-20)18-30-12-13-32(29,37-3)28-31(30)14-15-33(17-19-4-5-19)24(30)16-21-8-11-23(34)26(38-28)25(21)31/h6-11,19,24,27-28,34-35H,4-5,12-18H2,1-3H3/t24-,27+,28-,29-,30-,31+,32+/m1/s1
• InChIKey: ZRDWOOPZQAVHOE-UZRUALBHSA-N
• XLogP: 4.75
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (CID 90306874) is (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is COc1ccc([C@H](O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(O)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1.

What is the InChIKey of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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 ZRDWOOPZQAVHOE-UZRUALBHSA-N. The full InChI is InChI=1S/C32H39NO5/c1-29(27(35)20-6-9-22(36-2)10-7-20)18-30-12-13-32(29,37-3)28-31(30)14-15-33(17-19-4-5-19)24(30)16-21-8-11-23(34)26(38-28)25(21)31/h6-11,19,24,27-28,34-35H,4-5,12-18H2,1-3H3/t24-,27+,28-,29-,30-,31+,32+/m1/s1.

What are the key properties of (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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 517.67 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-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 90306874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).