(1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol

C32H45NO4 — CID 73332386

About (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol

(1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol (PubChem CID 73332386) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol.

Molecular Properties

• Compound Name: (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol
• PubChem CID: 73332386
• Molecular Formula: C32H45NO4
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.33
• IUPAC Name: (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol
• SMILES: CCCC1O[C@](C)(C(C)(C)C)C2C[C@@]34CC[C@]2(O1)[C@@H]1Oc2c(O)ccc5c2[C@@]13CCN(CC1CC1)[C@@H]4C5
• InChI: InChI=1S/C32H45NO4/c1-6-7-24-36-29(5,28(2,3)4)22-17-30-12-13-32(22,37-24)27-31(30)14-15-33(18-19-8-9-19)23(30)16-20-10-11-21(34)26(35-27)25(20)31/h10-11,19,22-24,27,34H,6-9,12-18H2,1-5H3/t22?,23-,24?,27-,29+,30-,31+,32-/m1/s1
• InChIKey: GTKPAHSGOSUVSI-VDECLSALSA-N
• XLogP: 5.95
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol?

The IUPAC name of (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol (CID 73332386) is (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol.

What is the SMILES notation for (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol?

The canonical SMILES for (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol is CCCC1O[C@](C)(C(C)(C)C)C2C[C@@]34CC[C@]2(O1)[C@@H]1Oc2c(O)ccc5c2[C@@]13CCN(CC1CC1)[C@@H]4C5.

What is the InChIKey of (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol?

The InChIKey is GTKPAHSGOSUVSI-VDECLSALSA-N. The full InChI is InChI=1S/C32H45NO4/c1-6-7-24-36-29(5,28(2,3)4)22-17-30-12-13-32(22,37-24)27-31(30)14-15-33(18-19-8-9-19)23(30)16-20-10-11-21(34)26(35-27)25(20)31/h10-11,19,22-24,27,34H,6-9,12-18H2,1-5H3/t22?,23-,24?,27-,29+,30-,31+,32-/m1/s1.

What are the key properties of (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol?

(1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol has a molecular weight of 507.72 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,14R,15R,19S)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-propyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol is sourced from PubChem (CID 73332386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).