(1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol

C21H27NO3 — CID 44591476

IUPAC(1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
SMILESOC[C@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIInChI=1S/C21H27NO3/c23-13-19-5-6-21(25-19)18-9-15-3-4-16(24)10-17(15)20(21,12-19)7-8-22(18)11-14-1-2-14/h3-4,10,14,18,23-24H,1-2,5-9,11-13H2/t18-,19-,20-,21-/m1/s1
InChIKeyKZPYCWJXCIGRQW-XRXFAXGQSA-N
MW341.45 g/mol
LogP2.35
Rot. Bonds3

About (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol

(1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol (PubChem CID 44591476) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
PubChem CID44591476
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
SMILESOC[C@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIInChI=1S/C21H27NO3/c23-13-19-5-6-21(25-19)18-9-15-3-4-16(24)10-17(15)20(21,12-19)7-8-22(18)11-14-1-2-14/h3-4,10,14,18,23-24H,1-2,5-9,11-13H2/t18-,19-,20-,21-/m1/s1
InChIKeyKZPYCWJXCIGRQW-XRXFAXGQSA-N
XLogP2.35
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
CID 53318759
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
N-[[(1R,9R,10S,13R)-17-benzyl-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-hydroxybenzamide
CID 102033382
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,13-dihydroxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;(1R,9R,10S,13S)-17-(cyclopropylmethyl)-13-hydroxy-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one;tribromoborane
CID 158125918
(1R,9R,10R)-17-(cyclopropylmethyl)-10-ethyl-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,13-diol
CID 70357588
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1R,9S)-10-(cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 76969780
N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide
CID 102164844
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423388

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol (CID 44591476) is (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol is OC[C@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2.
What is the InChIKey of (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol?
The InChIKey is KZPYCWJXCIGRQW-XRXFAXGQSA-N. The full InChI is InChI=1S/C21H27NO3/c23-13-19-5-6-21(25-19)18-9-15-3-4-16(24)10-17(15)20(21,12-19)7-8-22(18)11-14-1-2-14/h3-4,10,14,18,23-24H,1-2,5-9,11-13H2/t18-,19-,20-,21-/m1/s1.
What are the key properties of (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol?
(1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol has a molecular weight of 341.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13R)-17-(cyclopropylmethyl)-13-(hydroxymethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 44591476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).