(1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol

C28H39NO4 — CID 86711659

IUPAC(1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol
SMILESCC(C)(C)[C@@](C)(O)[C@H]1C[C@@H]2[C@H]3Cc4c5c(c(O)c6c4[C@@]2(CCN3CC2CC2)[C@@H](O6)[C@H]1O)CC5
InChIInChI=1S/C28H39NO4/c1-26(2,3)27(4,32)19-12-18-20-11-17-15-7-8-16(15)22(30)24-21(17)28(18,25(33-24)23(19)31)9-10-29(20)13-14-5-6-14/h14,18-20,23,25,30-32H,5-13H2,1-4H3/t18-,19+,20-,23+,25+,27+,28+/m1/s1
InChIKeyIZJLLIFODZZKJC-KYAJFKFYSA-N
MW453.62 g/mol
LogP3.32
Rot. Bonds3

About (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol

(1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol (PubChem CID 86711659) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol.

Molecular Properties

Compound Name(1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol
PubChem CID86711659
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name(1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol
SMILESCC(C)(C)[C@@](C)(O)[C@H]1C[C@@H]2[C@H]3Cc4c5c(c(O)c6c4[C@@]2(CCN3CC2CC2)[C@@H](O6)[C@H]1O)CC5
InChIInChI=1S/C28H39NO4/c1-26(2,3)27(4,32)19-12-18-20-11-17-15-7-8-16(15)22(30)24-21(17)28(18,25(33-24)23(19)31)9-10-29(20)13-14-5-6-14/h14,18-20,23,25,30-32H,5-13H2,1-4H3/t18-,19+,20-,23+,25+,27+,28+/m1/s1
InChIKeyIZJLLIFODZZKJC-KYAJFKFYSA-N
XLogP3.32
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol with MolForge

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Related Compounds

(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 155462729
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 70357652
(4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol
CID 18666789
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide
CID 87937303
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-N,11-dihydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 87867428
3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
CID 69122528
(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 20639255
[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393616
[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393666
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-8-phenyloctanamide
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Frequently Asked Questions

What is the IUPAC name of (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol?
The IUPAC name of (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol (CID 86711659) is (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol.
What is the SMILES notation for (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol?
The canonical SMILES for (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol is CC(C)(C)[C@@](C)(O)[C@H]1C[C@@H]2[C@H]3Cc4c5c(c(O)c6c4[C@@]2(CCN3CC2CC2)[C@@H](O6)[C@H]1O)CC5.
What is the InChIKey of (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol?
The InChIKey is IZJLLIFODZZKJC-KYAJFKFYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-26(2,3)27(4,32)19-12-18-20-11-17-15-7-8-16(15)22(30)24-21(17)28(18,25(33-24)23(19)31)9-10-29(20)13-14-5-6-14/h14,18-20,23,25,30-32H,5-13H2,1-4H3/t18-,19+,20-,23+,25+,27+,28+/m1/s1.
What are the key properties of (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol?
(1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol has a molecular weight of 453.62 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol is sourced from PubChem (CID 86711659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).