(1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone

C51H81NO13 — CID 91250131

About (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone

(1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone (PubChem CID 91250131) has the molecular formula C51H81NO13 and a molecular weight of 916.20 g/mol. Its IUPAC name is (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone.

Molecular Properties

• Compound Name: (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone
• PubChem CID: 91250131
• Molecular Formula: C51H81NO13
• Molecular Weight: 916.20 g/mol
• Exact Mass: 915.57
• IUPAC Name: (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
• InChI: InChI=1S/C51H81NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,33-40,42-44,46-48,53,56-57,60H,14-15,18-24,26-29H2,1-10H3/t30-,33-,34-,35?,36-,37+,38+,39?,40-,42+,43+,44-,46-,47+,48+,51-/m1/s1
• InChIKey: ISTZZDWUVWMQRC-IBPGPROGSA-N
• XLogP: 5.97
• TPSA: 198.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.20
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone?

The IUPAC name of (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone (CID 91250131) is (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone.

What is the SMILES notation for (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone?

The canonical SMILES for (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)[C@@H](O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C.

What is the InChIKey of (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone?

The InChIKey is ISTZZDWUVWMQRC-IBPGPROGSA-N. The full InChI is InChI=1S/C51H81NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,33-40,42-44,46-48,53,56-57,60H,14-15,18-24,26-29H2,1-10H3/t30-,33-,34-,35?,36-,37+,38+,39?,40-,42+,43+,44-,46-,47+,48+,51-/m1/s1.

What are the key properties of (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone?

(1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone has a molecular weight of 916.20 g/mol, XLogP of 5.97, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,12S,18R,19R,21R,23S,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-3,10,14,20-tetrone is sourced from PubChem (CID 91250131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).