(1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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

C31H34N2O4 — CID 102269996

IUPAC(1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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
SMILESC[C@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C31H34N2O4/c1-18-13-22-15-31(36)24-14-21-9-10-23(34)27-25(21)30(31,11-12-32(24)16-20-7-8-20)28(37-27)26(22)33(29(18)35)17-19-5-3-2-4-6-19/h2-6,9-10,18,20,24,28,34,36H,7-8,11-17H2,1H3/t18-,24+,28-,30-,31+/m0/s1
InChIKeyFZPQMESFNIKSCV-GDHJXVEASA-N
MW498.62 g/mol
LogP3.89
Rot. Bonds4

About (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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 102269996) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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 CID102269996
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name(1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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
SMILESC[C@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C31H34N2O4/c1-18-13-22-15-31(36)24-14-21-9-10-23(34)27-25(21)30(31,11-12-32(24)16-20-7-8-20)28(37-27)26(22)33(29(18)35)17-19-5-3-2-4-6-19/h2-6,9-10,18,20,24,28,34,36H,7-8,11-17H2,1H3/t18-,24+,28-,30-,31+/m0/s1
InChIKeyFZPQMESFNIKSCV-GDHJXVEASA-N
XLogP3.89
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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

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CID 10025764
6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56660736
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;phenylmethanol
CID 69103670
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
(1R,2S,13R,21R)-11-benzyl-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
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(4aS,6Z,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5149021
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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 102269996) is (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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 C[C@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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 FZPQMESFNIKSCV-GDHJXVEASA-N. The full InChI is InChI=1S/C31H34N2O4/c1-18-13-22-15-31(36)24-14-21-9-10-23(34)27-25(21)30(31,11-12-32(24)16-20-7-8-20)28(37-27)26(22)33(29(18)35)17-19-5-3-2-4-6-19/h2-6,9-10,18,20,24,28,34,36H,7-8,11-17H2,1H3/t18-,24+,28-,30-,31+/m0/s1.
What are the key properties of (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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 498.62 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-methyl-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 102269996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).