(1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol

C21H29NO4 — CID 130291560

IUPAC(1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol
SMILESOc1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIInChI=1S/C21H29NO4/c23-15-6-7-21(26)17-10-14-4-5-16(24)19(25)18(14)20(21,11-15)8-9-22(17)12-13-2-1-3-13/h4-5,13,15,17,23-26H,1-3,6-12H2/t15-,17+,20+,21+/m0/s1
InChIKeyMHLXDNKHVRLZCT-AXNOTKAXSA-N
MW359.47 g/mol
LogP2.04
Rot. Bonds2

About (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol

(1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol (PubChem CID 130291560) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol.

Molecular Properties

Compound Name(1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol
PubChem CID130291560
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol
SMILESOc1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIInChI=1S/C21H29NO4/c23-15-6-7-21(26)17-10-14-4-5-16(24)19(25)18(14)20(21,11-15)8-9-22(17)12-13-2-1-3-13/h4-5,13,15,17,23-26H,1-3,6-12H2/t15-,17+,20+,21+/m0/s1
InChIKeyMHLXDNKHVRLZCT-AXNOTKAXSA-N
XLogP2.04
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291602
N-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;N-[(1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide
CID 159747279
(1R,9R,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone
CID 91485733
(9R,10S)-4-[amino(hydroxy)methyl]-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol
CID 163494918
(1R,9R,10S)-13-amino-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 177026856
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394
(4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 171035712
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487
(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
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol?
The IUPAC name of (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol (CID 130291560) is (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol.
What is the SMILES notation for (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol?
The canonical SMILES for (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol is Oc1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3.
What is the InChIKey of (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol?
The InChIKey is MHLXDNKHVRLZCT-AXNOTKAXSA-N. The full InChI is InChI=1S/C21H29NO4/c23-15-6-7-21(26)17-10-14-4-5-16(24)19(25)18(14)20(21,11-15)8-9-22(17)12-13-2-1-3-13/h4-5,13,15,17,23-26H,1-3,6-12H2/t15-,17+,20+,21+/m0/s1.
What are the key properties of (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol?
(1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol has a molecular weight of 359.47 g/mol, XLogP of 2.04, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol is sourced from PubChem (CID 130291560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).