(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

C32H39NO5S — CID 150484390

IUPAC(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
SMILESCOc1ccc2c3c1O[C@H]1C4(OC)CCC5(CC4CS(=O)(=O)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C32H39NO5S/c1-36-25-11-10-23-16-26-30-12-13-32(37-2,24(17-30)20-39(34,35)19-22-6-4-3-5-7-22)29-31(30,27(23)28(25)38-29)14-15-33(26)18-21-8-9-21/h3-7,10-11,21,24,26,29H,8-9,12-20H2,1-2H3/t24?,26-,29-,30?,31+,32?/m1/s1
InChIKeyHUMQONJSWRHQEI-DFVNILNNSA-N
MW549.73 g/mol
LogP4.53
Rot. Bonds8

About (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (PubChem CID 150484390) has the molecular formula C32H39NO5S and a molecular weight of 549.73 g/mol. Its IUPAC name is (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.

Molecular Properties

Compound Name(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
PubChem CID150484390
Molecular FormulaC32H39NO5S
Molecular Weight549.73 g/mol
Exact Mass549.25
IUPAC Name(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
SMILESCOc1ccc2c3c1O[C@H]1C4(OC)CCC5(CC4CS(=O)(=O)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C32H39NO5S/c1-36-25-11-10-23-16-26-30-12-13-32(37-2,24(17-30)20-39(34,35)19-22-6-4-3-5-7-22)29-31(30,27(23)28(25)38-29)14-15-33(26)18-21-8-9-21/h3-7,10-11,21,24,26,29H,8-9,12-20H2,1-2H3/t24?,26-,29-,30?,31+,32?/m1/s1
InChIKeyHUMQONJSWRHQEI-DFVNILNNSA-N
XLogP4.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.73
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene with MolForge

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Related Compounds

(6R,14R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 56947573
(1S,2S,6R,14R,15R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 66829005
N-benzyl-1-[(1S,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 118197998
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 159807893
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethanol
CID 90208386
2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol
CID 118630087
N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 122692934
3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxy]propane-1,2-diol
CID 56947712
2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid
CID 56949052
5-(cyclopropylmethyl)-16-[[4-(1,1-difluoroethyl)phenyl]methoxymethyl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 91078957
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922

Frequently Asked Questions

What is the IUPAC name of (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The IUPAC name of (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (CID 150484390) is (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.
What is the SMILES notation for (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The canonical SMILES for (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is COc1ccc2c3c1O[C@H]1C4(OC)CCC5(CC4CS(=O)(=O)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The InChIKey is HUMQONJSWRHQEI-DFVNILNNSA-N. The full InChI is InChI=1S/C32H39NO5S/c1-36-25-11-10-23-16-26-30-12-13-32(37-2,24(17-30)20-39(34,35)19-22-6-4-3-5-7-22)29-31(30,27(23)28(25)38-29)14-15-33(26)18-21-8-9-21/h3-7,10-11,21,24,26,29H,8-9,12-20H2,1-2H3/t24?,26-,29-,30?,31+,32?/m1/s1.
What are the key properties of (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene has a molecular weight of 549.73 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is sourced from PubChem (CID 150484390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).