17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol

C30H45NO4 — CID 4630259

IUPAC17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
SMILESCOc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)C12CCC(OC)(C3)C(C(C)(O)C(C)(C)C)C2
InChIInChI=1S/C30H45NO4/c1-26(2,3)27(4,33)22-16-28-11-12-30(22,35-6)18-29(28)13-14-31(17-19-7-8-19)23(28)15-20-9-10-21(32)25(34-5)24(20)29/h9-10,19,22-23,32-33H,7-8,11-18H2,1-6H3
InChIKeySWINDSRJCLGPEC-UHFFFAOYSA-N
MW483.69 g/mol
LogP5.05
Rot. Bonds5

About 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol

17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol (PubChem CID 4630259) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
PubChem CID4630259
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
SMILESCOc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)C12CCC(OC)(C3)C(C(C)(O)C(C)(C)C)C2
InChIInChI=1S/C30H45NO4/c1-26(2,3)27(4,33)22-16-28-11-12-30(22,35-6)18-29(28)13-14-31(17-19-7-8-19)23(28)15-20-9-10-21(32)25(34-5)24(20)29/h9-10,19,22-23,32-33H,7-8,11-18H2,1-6H3
InChIKeySWINDSRJCLGPEC-UHFFFAOYSA-N
XLogP5.05
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

(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,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
(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
(9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol
CID 163659759
(1S,2S,6R,14R,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-(hydroxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118857900
(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
(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

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The IUPAC name of 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol (CID 4630259) is 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol is COc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)C12CCC(OC)(C3)C(C(C)(O)C(C)(C)C)C2.
What is the InChIKey of 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The InChIKey is SWINDSRJCLGPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO4/c1-26(2,3)27(4,33)22-16-28-11-12-30(22,35-6)18-29(28)13-14-31(17-19-7-8-19)23(28)15-20-9-10-21(32)25(34-5)24(20)29/h9-10,19,22-23,32-33H,7-8,11-18H2,1-6H3.
What are the key properties of 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol has a molecular weight of 483.69 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 4630259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).