Question 1

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

Accepted Answer

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 118581331) is (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Question 2

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

Accepted Answer

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is [2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@]1([2H])C.

Question 3

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

Accepted Answer

The InChIKey is UQFBASIELLYVQD-GPFRGSCXSA-N. The full InChI is InChI=1S/C52H81NO13/c1-30-17-13-12-14-18-31(2)43(62-9)28-39-22-20-35(6)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(33(4)26-38-21-23-41(54)45(27-38)63-10)29-42(55)32(3)25-34(5)46(56)48(64-11)47(57)37(8)36(30)7/h12-14,17-18,25,30,32-33,35-41,43-46,48,54,56,61H,15-16,19-24,26-29H2,1-11H3/b14-12+,17-13-,31-18+,34-25+/t30-,32-,33-,35-,36?,37-,38+,39+,40+,41-,43+,44+,45-,46-,48-,52-/m1/s1/i30D,36D.

Question 4

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

Accepted Answer

(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 930.23 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 118581331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	930.23
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	118581331
Molecular Formula	C52H81NO13
Molecular Weight	930.23 g/mol
Exact Mass	929.58
IUPAC Name	(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES	[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@]1([2H])C
InChI	InChI=1S/C52H81NO13/c1-30-17-13-12-14-18-31(2)43(62-9)28-39-22-20-35(6)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(33(4)26-38-21-23-41(54)45(27-38)63-10)29-42(55)32(3)25-34(5)46(56)48(64-11)47(57)37(8)36(30)7/h12-14,17-18,25,30,32-33,35-41,43-46,48,54,56,61H,15-16,19-24,26-29H2,1-11H3/b14-12+,17-13-,31-18+,34-25+/t30-,32-,33-,35-,36?,37-,38+,39+,40+,41-,43+,44+,45-,46-,48-,52-/m1/s1/i30D,36D
InChIKey	UQFBASIELLYVQD-GPFRGSCXSA-N
XLogP	6.43
TPSA	195.43 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	6
Heavy Atoms	66
Complexity	—