(1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one

C23H28N2O5 — CID 102270007

IUPAC(1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one
SMILESCN1C(=O)[C@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIInChI=1S/C23H28N2O5/c1-24-7-6-22-17-12-3-4-15(27)19(17)30-20(22)18-14(11-23(22,29)16(24)10-12)9-13(5-8-26)21(28)25(18)2/h3-4,13,16,20,26-27,29H,5-11H2,1-2H3/t13-,16-,20+,22+,23-/m1/s1
InChIKeyFFVKKZXZJVBOHH-KRYZLBBQSA-N
MW412.49 g/mol
LogP0.90
Rot. Bonds2

About (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one

(1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one (PubChem CID 102270007) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one.

Molecular Properties

Compound Name(1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one
PubChem CID102270007
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one
SMILESCN1C(=O)[C@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIInChI=1S/C23H28N2O5/c1-24-7-6-22-17-12-3-4-15(27)19(17)30-20(22)18-14(11-23(22,29)16(24)10-12)9-13(5-8-26)21(28)25(18)2/h3-4,13,16,20,26-27,29H,5-11H2,1-2H3/t13-,16-,20+,22+,23-/m1/s1
InChIKeyFFVKKZXZJVBOHH-KRYZLBBQSA-N
XLogP0.90
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one with MolForge

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Related Compounds

(1S,2S,6R,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one
CID 102270005
(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)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(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
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5479908
(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
(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,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
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one?
The IUPAC name of (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one (CID 102270007) is (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one.
What is the SMILES notation for (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one?
The canonical SMILES for (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one is CN1C(=O)[C@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2.
What is the InChIKey of (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one?
The InChIKey is FFVKKZXZJVBOHH-KRYZLBBQSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-24-7-6-22-17-12-3-4-15(27)19(17)30-20(22)18-14(11-23(22,29)16(24)10-12)9-13(5-8-26)21(28)25(18)2/h3-4,13,16,20,26-27,29H,5-11H2,1-2H3/t13-,16-,20+,22+,23-/m1/s1.
What are the key properties of (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one?
(1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one has a molecular weight of 412.49 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,10R,18R)-2,13-dihydroxy-6-(2-hydroxyethyl)-8,19-dimethyl-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraen-7-one is sourced from PubChem (CID 102270007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).