(9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione

C73H120ClN7O14 — CID 170647274

About (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione

(9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (PubChem CID 170647274) has the molecular formula C73H120ClN7O14 and a molecular weight of 1355.25 g/mol. Its IUPAC name is (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione.

Molecular Properties

• Compound Name: (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
• PubChem CID: 170647274
• Molecular Formula: C73H120ClN7O14
• Molecular Weight: 1355.25 g/mol
• Exact Mass: 1353.86
• IUPAC Name: (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
• SMILES: CO[C@]1(C)C[C@@H](CC[C@]2(C)C(=O)OCC3(CCN(CCc4cccnc4)CC3)N(C)C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C2=O)CN(C)CCN(Cc2cccc(Cl)c2)CCCOC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C73H120ClN7O14/c1-48-41-71(9,88-17)64(95-66-60(83)58(77(13)14)39-50(3)93-66)52(5)62(85)70(8,68(87)91-47-73(79(16)44-48)28-33-80(34-29-73)32-26-53-23-20-30-75-43-53)27-25-55-42-72(10,89-18)63(94-65-59(82)57(76(11)12)38-49(2)92-65)51(4)61(84)69(6,7)67(86)90-37-21-31-81(36-35-78(15)45-55)46-54-22-19-24-56(74)40-54/h19-20,22-24,30,40,43,48-52,55,57-60,63-66,82-83H,21,25-29,31-39,41-42,44-47H2,1-18H3/t48-,49-,50-,51+,52+,55-,57+,58+,59-,60-,63-,64-,65+,66+,70+,71-,72-/m1/s1
• InChIKey: ICNGKZRXZMROJH-RYSUBLRGSA-N
• XLogP: 7.67
• TPSA: 214.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.25
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

The IUPAC name of (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (CID 170647274) is (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione.

What is the SMILES notation for (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

The canonical SMILES for (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is CO[C@]1(C)C[C@@H](CC[C@]2(C)C(=O)OCC3(CCN(CCc4cccnc4)CC3)N(C)C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C2=O)CN(C)CCN(Cc2cccc(Cl)c2)CCCOC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

The InChIKey is ICNGKZRXZMROJH-RYSUBLRGSA-N. The full InChI is InChI=1S/C73H120ClN7O14/c1-48-41-71(9,88-17)64(95-66-60(83)58(77(13)14)39-50(3)93-66)52(5)62(85)70(8,68(87)91-47-73(79(16)44-48)28-33-80(34-29-73)32-26-53-23-20-30-75-43-53)27-25-55-42-72(10,89-18)63(94-65-59(82)57(76(11)12)38-49(2)92-65)51(4)61(84)69(6,7)67(86)90-37-21-31-81(36-35-78(15)45-55)46-54-22-19-24-56(74)40-54/h19-20,22-24,30,40,43,48-52,55,57-60,63-66,82-83H,21,25-29,31-39,41-42,44-47H2,1-18H3/t48-,49-,50-,51+,52+,55-,57+,58+,59-,60-,63-,64-,65+,66+,70+,71-,72-/m1/s1.

What are the key properties of (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?

(9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione has a molecular weight of 1355.25 g/mol, XLogP of 7.67, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R,12R,13R,15S)-15-[2-[(10R,12R,13R,14R)-5-[(3-chlorophenyl)methyl]-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,12,14,16,16-pentamethyl-15,17-dioxo-1-oxa-5,8-diazacycloheptadec-10-yl]ethyl]-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-3-(2-pyridin-3-ylethyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is sourced from PubChem (CID 170647274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).