(2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C41H60N4O9S — CID 23327190

About (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 23327190) has the molecular formula C41H60N4O9S and a molecular weight of 785.02 g/mol. Its IUPAC name is (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 23327190
• Molecular Formula: C41H60N4O9S
• Molecular Weight: 785.02 g/mol
• Exact Mass: 784.41
• IUPAC Name: (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(CC#Cc2ccc(/C=N\OC)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
• InChI: InChI=1S/C41H60N4O9S/c1-12-31-41(8)35-25(4)32(42-18-19-45(35)39(49)54-41)23(2)21-40(7,17-13-14-28-15-16-29(55-28)22-43-50-11)36(26(5)33(46)27(6)37(48)52-31)53-38-34(47)30(44(9)10)20-24(3)51-38/h15-16,22-27,30-31,34-36,38,47H,12,17-21H2,1-11H3/b43-22-/t23-,24-,25-,26+,27-,30+,31+,34-,35-,36-,38?,40+,41-/m1/s1
• InChIKey: OTZOQMFNHNUYJM-WXFYJXITSA-N
• XLogP: 5.16
• TPSA: 148.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.02
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 23327190) is (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(CC#Cc2ccc(/C=N\OC)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C.

What is the InChIKey of (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is OTZOQMFNHNUYJM-WXFYJXITSA-N. The full InChI is InChI=1S/C41H60N4O9S/c1-12-31-41(8)35-25(4)32(42-18-19-45(35)39(49)54-41)23(2)21-40(7,17-13-14-28-15-16-29(55-28)22-43-50-11)36(26(5)33(46)27(6)37(48)52-31)53-38-34(47)30(44(9)10)20-24(3)51-38/h15-16,22-27,30-31,34-36,38,47H,12,17-21H2,1-11H3/b43-22-/t23-,24-,25-,26+,27-,30+,31+,34-,35-,36-,38?,40+,41-/m1/s1.

What are the key properties of (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 785.02 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 23327190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).