(2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C26H35NO3 — CID 58206324

About (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

(2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 58206324) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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: (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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: 58206324
• Molecular Formula: C26H35NO3
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.26
• IUPAC Name: (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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: CC(C)(O)[C@H]1CC23CC[C@]1(C)C1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)C3C5
• InChI: InChI=1S/C26H35NO3/c1-23(2,29)18-13-25-9-8-24(18,3)22-26(25)10-11-27(14-15-4-5-15)19(25)12-16-6-7-17(28)21(30-22)20(16)26/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19?,22?,24+,25?,26+/m1/s1
• InChIKey: BMYGQSDDXZVXTA-VQZZPPNNSA-N
• XLogP: 4.01
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 58206324) is (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 CC(C)(O)[C@H]1CC23CC[C@]1(C)C1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)C3C5.

What is the InChIKey of (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 BMYGQSDDXZVXTA-VQZZPPNNSA-N. The full InChI is InChI=1S/C26H35NO3/c1-23(2,29)18-13-25-9-8-24(18,3)22-26(25)10-11-27(14-15-4-5-15)19(25)12-16-6-7-17(28)21(30-22)20(16)26/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19?,22?,24+,25?,26+/m1/s1.

What are the key properties of (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?

(2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 409.57 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-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 58206324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).