5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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

C30H37NO4S — CID 123675943

IUPAC5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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
SMILESCOC12CCC3(CC1C(C)(O)c1sccc1C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIInChI=1S/C30H37NO4S/c1-17-8-13-36-25(17)27(2,33)21-15-28-9-10-30(21,34-3)26-29(28)11-12-31(16-18-4-5-18)22(28)14-19-6-7-20(32)24(35-26)23(19)29/h6-8,13,18,21-22,26,32-33H,4-5,9-12,14-16H2,1-3H3
InChIKeyXHDBSWYOLRGDHY-UHFFFAOYSA-N
MW507.70 g/mol
LogP4.89
Rot. Bonds5

About 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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

5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 123675943) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 Name5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 CID123675943
Molecular FormulaC30H37NO4S
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Name5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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
SMILESCOC12CCC3(CC1C(C)(O)c1sccc1C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIInChI=1S/C30H37NO4S/c1-17-8-13-36-25(17)27(2,33)21-15-28-9-10-30(21,34-3)26-29(28)11-12-31(16-18-4-5-18)22(28)14-19-6-7-20(32)24(35-26)23(19)29/h6-8,13,18,21-22,26,32-33H,4-5,9-12,14-16H2,1-3H3
InChIKeyXHDBSWYOLRGDHY-UHFFFAOYSA-N
XLogP4.89
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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

(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
(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
(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)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-(trideuteriomethoxy)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;hydrochloride
CID 46780917
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
(1S,2S,8R,16R,17R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 162100810
(1S,2S,8R,16R,18R)-7-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-17-methoxy-15-oxa-7-azahexacyclo[15.2.2.12,10.01,8.02,16.014,22]docosa-10(22),11,13-trien-13-ol
CID 140843917
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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 10393632

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 123675943) is 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 COC12CCC3(CC1C(C)(O)c1sccc1C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5.
What is the InChIKey of 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 XHDBSWYOLRGDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-17-8-13-36-25(17)27(2,33)21-15-28-9-10-30(21,34-3)26-29(28)11-12-31(16-18-4-5-18)22(28)14-19-6-7-20(32)24(35-26)23(19)29/h6-8,13,18,21-22,26,32-33H,4-5,9-12,14-16H2,1-3H3.
What are the key properties of 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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?
5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 507.70 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-16-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-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 123675943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).