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

C32H36N2O5 — CID 12041056

IUPAC(1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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
SMILESO=C1[C@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIInChI=1S/C32H36N2O5/c35-13-10-22-14-23-16-32(38)25-15-21-8-9-24(36)28-26(21)31(32,11-12-33(25)17-20-6-7-20)29(39-28)27(23)34(30(22)37)18-19-4-2-1-3-5-19/h1-5,8-9,20,22,25,29,35-36,38H,6-7,10-18H2/t22-,25-,29+,31+,32-/m1/s1
InChIKeyWWJMVAVKLZNBNB-ILEQVIIVSA-N
MW528.65 g/mol
LogP3.25
Rot. Bonds6

About (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 12041056) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 CID12041056
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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
SMILESO=C1[C@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIInChI=1S/C32H36N2O5/c35-13-10-22-14-23-16-32(38)25-15-21-8-9-24(36)28-26(21)31(32,11-12-33(25)17-20-6-7-20)29(39-28)27(23)34(30(22)37)18-19-4-2-1-3-5-19/h1-5,8-9,20,22,25,29,35-36,38H,6-7,10-18H2/t22-,25-,29+,31+,32-/m1/s1
InChIKeyWWJMVAVKLZNBNB-ILEQVIIVSA-N
XLogP3.25
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 12041056) is (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 O=C1[C@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1.
What is the InChIKey of (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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 WWJMVAVKLZNBNB-ILEQVIIVSA-N. The full InChI is InChI=1S/C32H36N2O5/c35-13-10-22-14-23-16-32(38)25-15-21-8-9-24(36)28-26(21)31(32,11-12-33(25)17-20-6-7-20)29(39-28)27(23)34(30(22)37)18-19-4-2-1-3-5-19/h1-5,8-9,20,22,25,29,35-36,38H,6-7,10-18H2/t22-,25-,29+,31+,32-/m1/s1.
What are the key properties of (1S,2S,6S,10R,18R)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 528.65 g/mol, XLogP of 3.25, 6 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)-8-benzyl-19-(cyclopropylmethyl)-2,13-dihydroxy-6-(2-hydroxyethyl)-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 12041056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).