(1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione

C19H20N2O4S — CID 10451914

IUPAC(1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC2SCC(=O)N[C@@]23C1C5
InChIInChI=1S/C19H20N2O4S/c1-21-5-4-18-15-9-2-3-10(22)16(15)25-17(18)11(23)7-13-19(18,12(21)6-9)20-14(24)8-26-13/h2-3,12-13,17,22H,4-8H2,1H3,(H,20,24)/t12?,13?,17-,18-,19-/m0/s1
InChIKeyVLJKPFPAYFHINO-FGSMPNOLSA-N
MW372.45 g/mol
LogP0.59
Rot. Bonds

About (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione

(1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione (PubChem CID 10451914) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione.

Molecular Properties

Compound Name(1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione
PubChem CID10451914
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC2SCC(=O)N[C@@]23C1C5
InChIInChI=1S/C19H20N2O4S/c1-21-5-4-18-15-9-2-3-10(22)16(15)25-17(18)11(23)7-13-19(18,12(21)6-9)20-14(24)8-26-13/h2-3,12-13,17,22H,4-8H2,1H3,(H,20,24)/t12?,13?,17-,18-,19-/m0/s1
InChIKeyVLJKPFPAYFHINO-FGSMPNOLSA-N
XLogP0.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(2-methylpropan-2-yl)oxy]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 129012978
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 153285877
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(4R,4aS,12bS)-4a-butoxy-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539314
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 11773726
(4R,4aS,12bS)-4a,9-dihydroxy-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162533366
(4R,12R,16S)-9,16-dihydroxy-3-methyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 129172833
(1S,2S,8S,9S,13R,21R,25R,33S)-12,34-dimethyl-20,26-dioxa-12,23,34-triazaundecacyclo[25.9.1.19,15.01,25.02,33.04,24.06,22.08,13.09,21.031,37.019,38]octatriaconta-4,6(22),15(38),16,18,23,27,29,31(37)-nonaene-2,8,18,28-tetrol
CID 15967563

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione?
The IUPAC name of (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione (CID 10451914) is (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione.
What is the SMILES notation for (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione?
The canonical SMILES for (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC2SCC(=O)N[C@@]23C1C5.
What is the InChIKey of (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione?
The InChIKey is VLJKPFPAYFHINO-FGSMPNOLSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-21-5-4-18-15-9-2-3-10(22)16(15)25-17(18)11(23)7-13-19(18,12(21)6-9)20-14(24)8-26-13/h2-3,12-13,17,22H,4-8H2,1H3,(H,20,24)/t12?,13?,17-,18-,19-/m0/s1.
What are the key properties of (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione?
(1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione has a molecular weight of 372.45 g/mol, XLogP of 0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10R)-13-hydroxy-19-methyl-11-oxa-6-thia-3,19-diazahexacyclo[10.9.1.01,10.02,7.02,18.016,22]docosa-12,14,16(22)-triene-4,9-dione is sourced from PubChem (CID 10451914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).