(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

C60H93N9O15 — CID 178009004

About (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (PubChem CID 178009004) has the molecular formula C60H93N9O15 and a molecular weight of 1180.45 g/mol. Its IUPAC name is (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

Molecular Properties

• Compound Name: (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• PubChem CID: 178009004
• Molecular Formula: C60H93N9O15
• Molecular Weight: 1180.45 g/mol
• Exact Mass: 1179.68
• IUPAC Name: (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](CNCCCc2ccccc2)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C60H93N9O15/c1-5-35(2)28-36(3)16-11-8-6-7-9-14-20-50(78)63-42-31-46(74)43(33-62-26-15-19-38-17-12-10-13-18-38)64-58(82)54-45(73)25-27-68(54)60(84)53(48(76)32-49(61)77)67-57(81)52(47(75)29-39-21-23-40(71)24-22-39)66-56(80)44-30-41(72)34-69(44)59(83)51(37(4)70)65-55(42)79/h10,12-13,17-18,21-24,35-37,41-48,51-54,62,70-76H,5-9,11,14-16,19-20,25-34H2,1-4H3,(H2,61,77)(H,63,78)(H,64,82)(H,65,79)(H,66,80)(H,67,81)/t35-,36+,37+,41+,42-,43+,44-,45-,46+,47+,48+,51-,52-,53-,54-/m0/s1
• InChIKey: HGGZZKDKKDCMPI-DPZBUHSTSA-N
• XLogP: -0.56
• TPSA: 382.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.45
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The IUPAC name of (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide (CID 178009004) is (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide.

What is the SMILES notation for (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The canonical SMILES for (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](CNCCCc2ccccc2)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

The InChIKey is HGGZZKDKKDCMPI-DPZBUHSTSA-N. The full InChI is InChI=1S/C60H93N9O15/c1-5-35(2)28-36(3)16-11-8-6-7-9-14-20-50(78)63-42-31-46(74)43(33-62-26-15-19-38-17-12-10-13-18-38)64-58(82)54-45(73)25-27-68(54)60(84)53(48(76)32-49(61)77)67-57(81)52(47(75)29-39-21-23-40(71)24-22-39)66-56(80)44-30-41(72)34-69(44)59(83)51(37(4)70)65-55(42)79/h10,12-13,17-18,21-24,35-37,41-48,51-54,62,70-76H,5-9,11,14-16,19-20,25-34H2,1-4H3,(H2,61,77)(H,63,78)(H,64,82)(H,65,79)(H,66,80)(H,67,81)/t35-,36+,37+,41+,42-,43+,44-,45-,46+,47+,48+,51-,52-,53-,54-/m0/s1.

What are the key properties of (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide?

(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide has a molecular weight of 1180.45 g/mol, XLogP of -0.56, 26 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-21-[(3-phenylpropylamino)methyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide is sourced from PubChem (CID 178009004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).