(1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C33H37NO4S — CID 118203293

IUPAC(1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCO[C@]12CC[C@@]3(C[C@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C33H37NO4S/c1-36-33-11-10-31(16-23(33)18-37-19-24-14-21-4-2-3-5-26(21)39-24)27-15-22-8-9-25(35)29-28(22)32(31,30(33)38-29)12-13-34(27)17-20-6-7-20/h2-5,8-9,14,20,23,27,30,35H,6-7,10-13,15-19H2,1H3/t23-,27+,30+,31+,32-,33+/m0/s1
InChIKeyQONFNSCOFKNCGT-MNSPIVJISA-N
MW543.73 g/mol
LogP6.05
Rot. Bonds7

About (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

(1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (PubChem CID 118203293) has the molecular formula C33H37NO4S and a molecular weight of 543.73 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
PubChem CID118203293
Molecular FormulaC33H37NO4S
Molecular Weight543.73 g/mol
Exact Mass543.24
IUPAC Name(1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCO[C@]12CC[C@@]3(C[C@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C33H37NO4S/c1-36-33-11-10-31(16-23(33)18-37-19-24-14-21-4-2-3-5-26(21)39-24)27-15-22-8-9-25(35)29-28(22)32(31,30(33)38-29)12-13-34(27)17-20-6-7-20/h2-5,8-9,14,20,23,27,30,35H,6-7,10-13,15-19H2,1H3/t23-,27+,30+,31+,32-,33+/m0/s1
InChIKeyQONFNSCOFKNCGT-MNSPIVJISA-N
XLogP6.05
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol with MolForge

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Related Compounds

(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 54152008
3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol
CID 66825336
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
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118477786
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23844115
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 135867691
(1S,2S,6R,14R,15R,16R)-16-[(2R)-1-cyclopentyl-2-hydroxypropan-2-yl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71624552
(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
5-(cyclopropylmethyl)-16-(3,3-dimethyl-2-trimethylsilyloxybutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 91745467
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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The IUPAC name of (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (CID 118203293) is (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.
What is the SMILES notation for (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The canonical SMILES for (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is CO[C@]12CC[C@@]3(C[C@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The InChIKey is QONFNSCOFKNCGT-MNSPIVJISA-N. The full InChI is InChI=1S/C33H37NO4S/c1-36-33-11-10-31(16-23(33)18-37-19-24-14-21-4-2-3-5-26(21)39-24)27-15-22-8-9-25(35)29-28(22)32(31,30(33)38-29)12-13-34(27)17-20-6-7-20/h2-5,8-9,14,20,23,27,30,35H,6-7,10-13,15-19H2,1H3/t23-,27+,30+,31+,32-,33+/m0/s1.
What are the key properties of (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
(1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol has a molecular weight of 543.73 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R,16S)-16-(1-benzothiophen-2-ylmethoxymethyl)-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is sourced from PubChem (CID 118203293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).