(1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione

C66H93N3O7 — CID 162824378

About (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione

(1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione (PubChem CID 162824378) has the molecular formula C66H93N3O7 and a molecular weight of 1040.48 g/mol. Its IUPAC name is (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione
• PubChem CID: 162824378
• Molecular Formula: C66H93N3O7
• Molecular Weight: 1040.48 g/mol
• Exact Mass: 1039.70
• IUPAC Name: (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione
• SMILES: CNCc1cc(O)cc([C@@H]2C[C@@]34CCCC[C@]5(CCCC[C@@](C)(O)CN[C@H](C[C@@]67[C@H](CO)CC[C@@H]8CCC[C@H]9CC[C@@H]([C@@H](O)[C@H]%10O[C@]%10(C)[C@@H]%10CCC[C@H]%10c%10cccc(N)c%10)[C@H](C%10=C(CC[C@H]36)[C@]7(C)CC%10=O)[C@H]98)[C@@H]54)C2=O)c1
• InChI: InChI=1S/C66H93N3O7/c1-61(75)24-5-6-25-64-26-7-8-27-65(32-48(59(64)74)42-28-38(35-68-4)29-45(71)31-42)53-23-22-50-56-52(72)34-62(50,2)66(53,33-51(58(64)65)69-37-61)43(36-70)20-18-39-12-9-13-40-19-21-47(55(56)54(39)40)57(73)60-63(3,76-60)49-17-11-16-46(49)41-14-10-15-44(67)30-41/h10,14-15,28-31,39-40,43,46-49,51,53-55,57-58,60,68-71,73,75H,5-9,11-13,16-27,32-37,67H2,1-4H3/t39-,40-,43-,46-,47+,48-,49+,51+,53+,54-,55-,57+,58-,60+,61+,62-,63+,64-,65-,66+/m0/s1
• InChIKey: KCNZUVJWKRNYFI-GDSFJVCPSA-N
• XLogP: 10.84
• TPSA: 177.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.48
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione?

The IUPAC name of (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione (CID 162824378) is (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione.

What is the SMILES notation for (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione?

The canonical SMILES for (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione is CNCc1cc(O)cc([C@@H]2C[C@@]34CCCC[C@]5(CCCC[C@@](C)(O)CN[C@H](C[C@@]67[C@H](CO)CC[C@@H]8CCC[C@H]9CC[C@@H]([C@@H](O)[C@H]%10O[C@]%10(C)[C@@H]%10CCC[C@H]%10c%10cccc(N)c%10)[C@H](C%10=C(CC[C@H]36)[C@]7(C)CC%10=O)[C@H]98)[C@@H]54)C2=O)c1.

What is the InChIKey of (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione?

The InChIKey is KCNZUVJWKRNYFI-GDSFJVCPSA-N. The full InChI is InChI=1S/C66H93N3O7/c1-61(75)24-5-6-25-64-26-7-8-27-65(32-48(59(64)74)42-28-38(35-68-4)29-45(71)31-42)53-23-22-50-56-52(72)34-62(50,2)66(53,33-51(58(64)65)69-37-61)43(36-70)20-18-39-12-9-13-40-19-21-47(55(56)54(39)40)57(73)60-63(3,76-60)49-17-11-16-46(49)41-14-10-15-44(67)30-41/h10,14-15,28-31,39-40,43,46-49,51,53-55,57-58,60,68-71,73,75H,5-9,11-13,16-27,32-37,67H2,1-4H3/t39-,40-,43-,46-,47+,48-,49+,51+,53+,54-,55-,57+,58-,60+,61+,62-,63+,64-,65-,66+/m0/s1.

What are the key properties of (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione?

(1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione has a molecular weight of 1040.48 g/mol, XLogP of 10.84, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,10R,11R,14S,18S,21R,22S,24R,27R,32R,38S,40R,41S)-11-[(R)-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-27-hydroxy-21-(hydroxymethyl)-38-[3-hydroxy-5-(methylaminomethyl)phenyl]-6,27-dimethyl-25-azanonacyclo[30.4.3.11,24.110,14.02,22.05,9.06,22.018,41.032,40]hentetracont-5(9)-ene-8,39-dione is sourced from PubChem (CID 162824378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).