(1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol

C50H50N2O10 — CID 171377059

About (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol

(1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol (PubChem CID 171377059) has the molecular formula C50H50N2O10 and a molecular weight of 838.95 g/mol. Its IUPAC name is (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol.

Molecular Properties

• Compound Name: (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol
• PubChem CID: 171377059
• Molecular Formula: C50H50N2O10
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.35
• IUPAC Name: (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol
• SMILES: COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@@H](C2)C42c3c(O)ccc(O)c3[C@]1(OC)C1C2C2C1[C@@]1(OC)c3c(O)ccc(O)c3[C@@]23[C@H]2Cc4ccc(OC)c5c4[C@@]3(CCN2C)[C@H]1O5
• InChI: InChI=1S/C50H50N2O10/c1-51-17-15-45-31-21-7-13-27(57-3)41(31)61-43(45)49(59-5)35-25(55)11-9-23(53)33(35)47(45,29(51)19-21)37-38-40(39(37)49)50(60-6)36-26(56)12-10-24(54)34(36)48(38)30-20-22-8-14-28(58-4)42-32(22)46(48,44(50)62-42)16-18-52(30)2/h7-14,29-30,37-40,43-44,53-56H,15-20H2,1-6H3/t29-,30+,37?,38?,39?,40?,43-,44-,45+,46+,47+,48?,49+,50+/m1/s1
• InChIKey: RUSRHWJSSBBFHH-KNPJURDHSA-N
• XLogP: 4.84
• TPSA: 142.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol?

The IUPAC name of (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol (CID 171377059) is (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol.

What is the SMILES notation for (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol?

The canonical SMILES for (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol is COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@@H](C2)C42c3c(O)ccc(O)c3[C@]1(OC)C1C2C2C1[C@@]1(OC)c3c(O)ccc(O)c3[C@@]23[C@H]2Cc4ccc(OC)c5c4[C@@]3(CCN2C)[C@H]1O5.

What is the InChIKey of (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol?

The InChIKey is RUSRHWJSSBBFHH-KNPJURDHSA-N. The full InChI is InChI=1S/C50H50N2O10/c1-51-17-15-45-31-21-7-13-27(57-3)41(31)61-43(45)49(59-5)35-25(55)11-9-23(53)33(35)47(45,29(51)19-21)37-38-40(39(37)49)50(60-6)36-26(56)12-10-24(54)34(36)48(38)30-20-22-8-14-28(58-4)42-32(22)46(48,44(50)62-42)16-18-52(30)2/h7-14,29-30,37-40,43-44,53-56H,15-20H2,1-6H3/t29-,30+,37?,38?,39?,40?,43-,44-,45+,46+,47+,48?,49+,50+/m1/s1.

What are the key properties of (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol?

(1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol has a molecular weight of 838.95 g/mol, XLogP of 4.84, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S,9S,17R,18R,21R,22R,30S,34R)-14,18,21,25-tetramethoxy-8,33-dimethyl-16,23-dioxa-8,33-diazapentadecacyclo[19.13.6.64,18.15,11.128,34.01,30.02,20.03,19.04,9.05,17.022,30.024,29.035,40.015,48.042,47]octatetraconta-11(48),12,14,24,26,28,35,37,39,42,44,46-dodecaene-36,39,43,46-tetrol is sourced from PubChem (CID 171377059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).