5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C26H35NO4 — CID 123840616

IUPAC5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCOC12CCC3(CC1(C)C(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIInChI=1S/C26H35NO4/c1-15(28)23(2)14-24-8-9-26(23,30-3)22-25(24)10-11-27(13-16-4-5-16)19(24)12-17-6-7-18(29)21(31-22)20(17)25/h6-7,15-16,19,22,28-29H,4-5,8-14H2,1-3H3
InChIKeyYYZZDBNMJQSGSU-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.39
Rot. Bonds4

About 5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-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-hydroxyethyl)-15-methoxy-16-methyl-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 123840616) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-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-hydroxyethyl)-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
PubChem CID123840616
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCOC12CCC3(CC1(C)C(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIInChI=1S/C26H35NO4/c1-15(28)23(2)14-24-8-9-26(23,30-3)22-25(24)10-11-27(13-16-4-5-16)19(24)12-17-6-7-18(29)21(31-22)20(17)25/h6-7,15-16,19,22,28-29H,4-5,8-14H2,1-3H3
InChIKeyYYZZDBNMJQSGSU-UHFFFAOYSA-N
XLogP3.39
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-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,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(S)-hydroxy-(4-methoxyphenyl)methyl]-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 90306874
(R)-[(1S,2S,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-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 164946939
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol
CID 134227139
(1S,5R,13R,14R,15R,17R)-4-(cyclopropylmethyl)-15-[(S)-hydroxy-(3-methylphenyl)methyl]-14-methoxy-15-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-10-ol
CID 154471224
[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methanol
CID 130253267
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-3-methylbutyl]-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 71737865
(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
(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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-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-hydroxyethyl)-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (CID 123840616) is 5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-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-hydroxyethyl)-15-methoxy-16-methyl-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-hydroxyethyl)-15-methoxy-16-methyl-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(CC1(C)C(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5.
What is the InChIKey of 5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-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 YYZZDBNMJQSGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-15(28)23(2)14-24-8-9-26(23,30-3)22-25(24)10-11-27(13-16-4-5-16)19(24)12-17-6-7-18(29)21(31-22)20(17)25/h6-7,15-16,19,22,28-29H,4-5,8-14H2,1-3H3.
What are the key properties of 5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-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-hydroxyethyl)-15-methoxy-16-methyl-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 425.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-16-(1-hydroxyethyl)-15-methoxy-16-methyl-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 123840616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).