[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone

C49H55NO5 — CID 6667619

About [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone

[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone (PubChem CID 6667619) has the molecular formula C49H55NO5 and a molecular weight of 737.98 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
• PubChem CID: 6667619
• Molecular Formula: C49H55NO5
• Molecular Weight: 737.98 g/mol
• Exact Mass: 737.41
• IUPAC Name: [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
• SMILES: CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2cccc3ccccc23)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
• InChI: InChI=1S/C49H55NO5/c1-34-12-11-26-48(2)46(25-27-49(48,55)33-50(31-40(53)32-51)30-38-17-10-16-36-15-6-7-18-41(36)38)43-24-22-35(28-39(52)23-21-34)29-45(43)47(54)44-20-9-8-19-42(44)37-13-4-3-5-14-37/h3-10,12-20,22,24,29,39-40,46,51-53,55H,11,21,23,25-28,30-33H2,1-2H3/t39-,40-,46-,48-,49+/m0/s1
• InChIKey: AUOJFNGNVBPEBW-ANCKRKHDSA-N
• XLogP: 8.63
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.98
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?

The IUPAC name of [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone (CID 6667619) is [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone.

What is the SMILES notation for [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?

The canonical SMILES for [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2cccc3ccccc23)C[C@H](O)CO)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1.

What is the InChIKey of [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?

The InChIKey is AUOJFNGNVBPEBW-ANCKRKHDSA-N. The full InChI is InChI=1S/C49H55NO5/c1-34-12-11-26-48(2)46(25-27-49(48,55)33-50(31-40(53)32-51)30-38-17-10-16-36-15-6-7-18-41(36)38)43-24-22-35(28-39(52)23-21-34)29-45(43)47(54)44-20-9-8-19-42(44)37-13-4-3-5-14-37/h3-10,12-20,22,24,29,39-40,46,51-53,55H,11,21,23,25-28,30-33H2,1-2H3/t39-,40-,46-,48-,49+/m0/s1.

What are the key properties of [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?

[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone has a molecular weight of 737.98 g/mol, XLogP of 8.63, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 6667619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).