12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one

C31H48N2O7 — CID 101283409

About 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one

12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one (PubChem CID 101283409) has the molecular formula C31H48N2O7 and a molecular weight of 560.73 g/mol. Its IUPAC name is 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one.

Molecular Properties

• Compound Name: 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one
• PubChem CID: 101283409
• Molecular Formula: C31H48N2O7
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.35
• IUPAC Name: 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one
• SMILES: CCC1OC(=O)CC(O)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C2CC(C)c3cc(ncc32)C2(C)OC2C1C
• InChI: InChI=1S/C31H48N2O7/c1-9-24-18(5)29-31(6,40-29)25-12-19-15(2)10-20(21(19)14-32-25)28(17(4)23(34)13-26(35)38-24)39-30-27(36)22(33(7)8)11-16(3)37-30/h12,14-18,20,22-24,27-30,34,36H,9-11,13H2,1-8H3/t15?,16-,17?,18?,20?,22+,23?,24?,27-,28?,29?,30+,31?/m1/s1
• InChIKey: CJZRPZBSBXIIFK-RURZXBLJSA-N
• XLogP: 3.46
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one?

The IUPAC name of 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one (CID 101283409) is 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one.

What is the SMILES notation for 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one?

The canonical SMILES for 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one is CCC1OC(=O)CC(O)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C2CC(C)c3cc(ncc32)C2(C)OC2C1C.

What is the InChIKey of 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one?

The InChIKey is CJZRPZBSBXIIFK-RURZXBLJSA-N. The full InChI is InChI=1S/C31H48N2O7/c1-9-24-18(5)29-31(6,40-29)25-12-19-15(2)10-20(21(19)14-32-25)28(17(4)23(34)13-26(35)38-24)39-30-27(36)22(33(7)8)11-16(3)37-30/h12,14-18,20,22-24,27-30,34,36H,9-11,13H2,1-8H3/t15?,16-,17?,18?,20?,22+,23?,24?,27-,28?,29?,30+,31?/m1/s1.

What are the key properties of 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one?

12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one has a molecular weight of 560.73 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one is sourced from PubChem (CID 101283409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).