(1S,2S,6R,14R,15R,19S,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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

C35H43NO4 — CID 86711661

About (1S,2S,6R,14R,15R,19S,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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 86711661) has the molecular formula C35H43NO4 and a molecular weight of 541.73 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,19S,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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: 86711661
• Molecular Formula: C35H43NO4
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.32
• IUPAC Name: (1S,2S,6R,14R,15R,19S,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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: CC(C)(C)[C@@]1(C)OC(c2ccccc2)O[C@]23CC[C@@]4(C[C@@H]21)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@H]3O5
• InChI: InChI=1S/C35H43NO4/c1-31(2,3)32(4)25-19-33-14-15-35(25,40-29(39-32)22-8-6-5-7-9-22)30-34(33)16-17-36(20-21-10-11-21)26(33)18-23-12-13-24(37)28(38-30)27(23)34/h5-9,12-13,21,25-26,29-30,37H,10-11,14-20H2,1-4H3/t25-,26-,29?,30-,32+,33-,34+,35-/m1/s1
• InChIKey: HGBJMGMRNYTIHF-CODBXGTISA-N
• XLogP: 6.52
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	6.52
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,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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 86711661) is (1S,2S,6R,14R,15R,19S,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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 CC(C)(C)[C@@]1(C)OC(c2ccccc2)O[C@]23CC[C@@]4(C[C@@H]21)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@H]3O5.

What is the InChIKey of (1S,2S,6R,14R,15R,19S,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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 HGBJMGMRNYTIHF-CODBXGTISA-N. The full InChI is InChI=1S/C35H43NO4/c1-31(2,3)32(4)25-19-33-14-15-35(25,40-29(39-32)22-8-6-5-7-9-22)30-34(33)16-17-36(20-21-10-11-21)26(33)18-23-12-13-24(37)28(38-30)27(23)34/h5-9,12-13,21,25-26,29-30,37H,10-11,14-20H2,1-4H3/t25-,26-,29?,30-,32+,33-,34+,35-/m1/s1.

What are the key properties of (1S,2S,6R,14R,15R,19S,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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 541.73 g/mol, XLogP of 6.52, 3 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,20R)-19-tert-butyl-5-(cyclopropylmethyl)-19-methyl-17-phenyl-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 86711661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).