(1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone — IUPAC name, SMILES, InChIKey & properties

Name: (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

(1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 161431354) has the molecular formula C55H87NO14 and a molecular weight of 990.32 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name	(1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	161431354
Molecular Formula	C55H87NO14
Molecular Weight	990.32 g/mol
Exact Mass	989.64
IUPAC Name	(1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES	[2H]C([2H])([2H])O[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)C(C)(C)/C=C/C=CC=C1C
InChI	InChI=1S/C55H87NO14/c1-33-18-14-13-16-24-54(8,9)39(7)38(6)49(60)50(67-12)48(59)36(4)28-34(2)43(58)32-46(35(3)29-40-21-23-44(68-27-26-57)47(30-40)66-11)69-53(63)42-19-15-17-25-56(42)52(62)51(61)55(64)37(5)20-22-41(70-55)31-45(33)65-10/h13-14,16,18,24,28,34-35,37-42,44-48,50,57,59,64H,15,17,19-23,25-27,29-32H2,1-12H3/b14-13?,24-16+,33-18?,36-28-/t34-,35-,37-,38-,39?,40+,41+,42+,44-,45+,46+,47-,48-,50-,55-/m1/s1/i10D3,39D
InChIKey	VQTAGUDYBRLMHK-KFERKIFSSA-N
XLogP	6.83
TPSA	204.66 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	10
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.32
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone with MolForge

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Frequently Asked Questions

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

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 161431354) is (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

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

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is [2H]C([2H])([2H])O[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)C(C)(C)/C=C/C=CC=C1C.

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

The InChIKey is VQTAGUDYBRLMHK-KFERKIFSSA-N. The full InChI is InChI=1S/C55H87NO14/c1-33-18-14-13-16-24-54(8,9)39(7)38(6)49(60)50(67-12)48(59)36(4)28-34(2)43(58)32-46(35(3)29-40-21-23-44(68-27-26-57)47(30-40)66-11)69-53(63)42-19-15-17-25-56(42)52(62)51(61)55(64)37(5)20-22-41(70-55)31-45(33)65-10/h13-14,16,18,24,28,34-35,37-42,44-48,50,57,59,64H,15,17,19-23,25-27,29-32H2,1-12H3/b14-13?,24-16+,33-18?,36-28-/t34-,35-,37-,38-,39?,40+,41+,42+,44-,45+,46+,47-,48-,50-,55-/m1/s1/i10D3,39D.

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

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,24E,30S,32S,35R)-22-deuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,23,29,35-octamethyl-30-(trideuteriomethoxy)-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 161431354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).