(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione

C32H42N2O9Si — CID 173484367

IUPAC(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
SMILESCOc1c(C)c(O)c2c(c1O)[C@H]1C3=Cc4c(O[Si](C)(C)C(C)(C)C)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2=O)N1C
InChIInChI=1S/C32H42N2O9Si/c1-14-24(36)21-20(26(38)28(14)40-7)22-17-12-16-19(18(13-35)34(17)31(39)23(25(21)37)33(22)6)30(42-9)29(41-8)15(2)27(16)43-44(10,11)32(3,4)5/h12,18,22-23,35-36,38H,13H2,1-11H3/t18-,22+,23-/m0/s1
InChIKeyHVXWFGOXPOZTMG-NMNUPHIUSA-N
MW626.78 g/mol
LogP4.59
Rot. Bonds6

About (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione

(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione (PubChem CID 173484367) has the molecular formula C32H42N2O9Si and a molecular weight of 626.78 g/mol. Its IUPAC name is (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione.

Molecular Properties

Compound Name(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
PubChem CID173484367
Molecular FormulaC32H42N2O9Si
Molecular Weight626.78 g/mol
Exact Mass626.27
IUPAC Name(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
SMILESCOc1c(C)c(O)c2c(c1O)[C@H]1C3=Cc4c(O[Si](C)(C)C(C)(C)C)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2=O)N1C
InChIInChI=1S/C32H42N2O9Si/c1-14-24(36)21-20(26(38)28(14)40-7)22-17-12-16-19(18(13-35)34(17)31(39)23(25(21)37)33(22)6)30(42-9)29(41-8)15(2)27(16)43-44(10,11)32(3,4)5/h12,18,22-23,35-36,38H,13H2,1-11H3/t18-,22+,23-/m0/s1
InChIKeyHVXWFGOXPOZTMG-NMNUPHIUSA-N
XLogP4.59
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione?
The IUPAC name of (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione (CID 173484367) is (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione.
What is the SMILES notation for (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione?
The canonical SMILES for (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione is COc1c(C)c(O)c2c(c1O)[C@H]1C3=Cc4c(O[Si](C)(C)C(C)(C)C)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)[C@H](C2=O)N1C.
What is the InChIKey of (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione?
The InChIKey is HVXWFGOXPOZTMG-NMNUPHIUSA-N. The full InChI is InChI=1S/C32H42N2O9Si/c1-14-24(36)21-20(26(38)28(14)40-7)22-17-12-16-19(18(13-35)34(17)31(39)23(25(21)37)33(22)6)30(42-9)29(41-8)15(2)27(16)43-44(10,11)32(3,4)5/h12,18,22-23,35-36,38H,13H2,1-11H3/t18-,22+,23-/m0/s1.
What are the key properties of (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione?
(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione has a molecular weight of 626.78 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione is sourced from PubChem (CID 173484367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).