(3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione

C69H126N8O14 — CID 166149697

IUPAC(3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](CC[C@]2(C)C(=O)OC[C@@H](CN3CCN(C4CC4)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)[C@H](CN2CCN(CC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O
InChIInChI=1S/C69H126N8O14/c1-44(2)37-74-25-27-75(28-26-74)41-53-42-86-64(82)66(8,9)58(80)48(6)60(90-62-56(78)54(70(13)14)33-46(4)88-62)69(12,85-20)36-50(39-73(53)18)23-24-67(10)59(81)49(7)61(91-63-57(79)55(71(15)16)34-47(5)89-63)68(11,84-19)35-45(3)38-72(17)52(43-87-65(67)83)40-76-29-31-77(32-30-76)51-21-22-51/h44-57,60-63,78-79H,21-43H2,1-20H3/t45-,46-,47-,48+,49+,50-,52-,53-,54?,55+,56-,57-,60-,61-,62+,63+,67+,68-,69-/m1/s1
InChIKeyMJTHVEYZVPDMHG-JHMBGRRISA-N
MW1291.81 g/mol
LogP4.44
Rot. Bonds18

About (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione

(3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149697) has the molecular formula C69H126N8O14 and a molecular weight of 1291.81 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID166149697
Molecular FormulaC69H126N8O14
Molecular Weight1291.81 g/mol
Exact Mass1290.94
IUPAC Name(3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](CC[C@]2(C)C(=O)OC[C@@H](CN3CCN(C4CC4)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)[C@H](CN2CCN(CC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O
InChIInChI=1S/C69H126N8O14/c1-44(2)37-74-25-27-75(28-26-74)41-53-42-86-64(82)66(8,9)58(80)48(6)60(90-62-56(78)54(70(13)14)33-46(4)88-62)69(12,85-20)36-50(39-73(53)18)23-24-67(10)59(81)49(7)61(91-63-57(79)55(71(15)16)34-47(5)89-63)68(11,84-19)35-45(3)38-72(17)52(43-87-65(67)83)40-76-29-31-77(32-30-76)51-21-22-51/h44-57,60-63,78-79H,21-43H2,1-20H3/t45-,46-,47-,48+,49+,50-,52-,53-,54?,55+,56-,57-,60-,61-,62+,63+,67+,68-,69-/m1/s1
InChIKeyMJTHVEYZVPDMHG-JHMBGRRISA-N
XLogP4.44
TPSA208.50 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.81
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149697) is (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](CC[C@]2(C)C(=O)OC[C@@H](CN3CCN(C4CC4)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)[C@H](CN2CCN(CC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O.
What is the InChIKey of (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is MJTHVEYZVPDMHG-JHMBGRRISA-N. The full InChI is InChI=1S/C69H126N8O14/c1-44(2)37-74-25-27-75(28-26-74)41-53-42-86-64(82)66(8,9)58(80)48(6)60(90-62-56(78)54(70(13)14)33-46(4)88-62)69(12,85-20)36-50(39-73(53)18)23-24-67(10)59(81)49(7)61(91-63-57(79)55(71(15)16)34-47(5)89-63)68(11,84-19)35-45(3)38-72(17)52(43-87-65(67)83)40-76-29-31-77(32-30-76)51-21-22-51/h44-57,60-63,78-79H,21-43H2,1-20H3/t45-,46-,47-,48+,49+,50-,52-,53-,54?,55+,56-,57-,60-,61-,62+,63+,67+,68-,69-/m1/s1.
What are the key properties of (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
(3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 1291.81 g/mol, XLogP of 4.44, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8R,9R,10R,12S)-3-[(4-cyclopropylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[2-[(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,8,10,12,12-pentamethyl-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-11,13-dioxo-1-oxa-4-azacyclotridec-6-yl]ethyl]-8-methoxy-4,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).