(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one

C20H27NO4 — CID 71042855

IUPAC(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
SMILESCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)C(NC(C)(C)C)C4
InChIInChI=1S/C20H27NO4/c1-5-19-15-11-6-7-12(22)16(15)25-17(19)13(23)8-9-20(19,24)14(10-11)21-18(2,3)4/h6-7,14,17,21-22,24H,5,8-10H2,1-4H3/t14?,17-,19-,20+/m0/s1
InChIKeyKWTUWPQAKOEVMS-DJGIMKDFSA-N
MW345.44 g/mol
LogP2.21
Rot. Bonds2

About (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one

(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one (PubChem CID 71042855) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one.

Molecular Properties

Compound Name(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
PubChem CID71042855
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
SMILESCC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)C(NC(C)(C)C)C4
InChIInChI=1S/C20H27NO4/c1-5-19-15-11-6-7-12(22)16(15)25-17(19)13(23)8-9-20(19,24)14(10-11)21-18(2,3)4/h6-7,14,17,21-22,24H,5,8-10H2,1-4H3/t14?,17-,19-,20+/m0/s1
InChIKeyKWTUWPQAKOEVMS-DJGIMKDFSA-N
XLogP2.21
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one with MolForge

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Related Compounds

6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 46216743
(1R,5S,6R,14S)-6-(cyclopropylmethylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one;hydrochloride
CID 46232166
(14S)-11-hydroxy-5-methoxy-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 54268600
(4R,12R,16S)-9,16-dihydroxy-3-methyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-trien-13-one
CID 129172833
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(4R,4aS,12bS)-4a,9-dihydroxy-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162533366
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
(1R,5S,6S,14S)-5,6,11-trihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 90169301
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;ethanol
CID 67092181
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 130206743
10-hydroxy-3-methyl-8-oxapentacyclo[11.3.1.03,15.07,15.09,14]heptadeca-9,11,13-trien-6-one
CID 123746321

Frequently Asked Questions

What is the IUPAC name of (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The IUPAC name of (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one (CID 71042855) is (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one.
What is the SMILES notation for (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The canonical SMILES for (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one is CC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)C(NC(C)(C)C)C4.
What is the InChIKey of (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
The InChIKey is KWTUWPQAKOEVMS-DJGIMKDFSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-19-15-11-6-7-12(22)16(15)25-17(19)13(23)8-9-20(19,24)14(10-11)21-18(2,3)4/h6-7,14,17,21-22,24H,5,8-10H2,1-4H3/t14?,17-,19-,20+/m0/s1.
What are the key properties of (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one?
(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one has a molecular weight of 345.44 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one is sourced from PubChem (CID 71042855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).