(1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide

C45H60N2O2 — CID 155811130

About (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide

(1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide (PubChem CID 155811130) has the molecular formula C45H60N2O2 and a molecular weight of 660.99 g/mol. Its IUPAC name is (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide
• PubChem CID: 155811130
• Molecular Formula: C45H60N2O2
• Molecular Weight: 660.99 g/mol
• Exact Mass: 660.47
• IUPAC Name: (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](CO)Cc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H60N2O2/c1-28(2)31-19-22-45(40(49)46-30(27-48)25-29-13-9-8-10-14-29)24-23-43(6)34(38(31)45)17-18-37-42(5)26-33-32-15-11-12-16-35(32)47-39(33)41(3,4)36(42)20-21-44(37,43)7/h8-16,30-31,34,36-38,47-48H,1,17-27H2,2-7H3,(H,46,49)/t30-,31-,34+,36-,37+,38+,42-,43+,44+,45-/m0/s1
• InChIKey: LBZNVDIOHQYUNC-QTMZGPIYSA-N
• XLogP: 9.56
• TPSA: 65.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.99
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide?

The IUPAC name of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide (CID 155811130) is (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide.

What is the SMILES notation for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide?

The canonical SMILES for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](CO)Cc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide?

The InChIKey is LBZNVDIOHQYUNC-QTMZGPIYSA-N. The full InChI is InChI=1S/C45H60N2O2/c1-28(2)31-19-22-45(40(49)46-30(27-48)25-29-13-9-8-10-14-29)24-23-43(6)34(38(31)45)17-18-37-42(5)26-33-32-15-11-12-16-35(32)47-39(33)41(3,4)36(42)20-21-44(37,43)7/h8-16,30-31,34,36-38,47-48H,1,17-27H2,2-7H3,(H,46,49)/t30-,31-,34+,36-,37+,38+,42-,43+,44+,45-/m0/s1.

What are the key properties of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide?

(1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide has a molecular weight of 660.99 g/mol, XLogP of 9.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide is sourced from PubChem (CID 155811130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).