(1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C28H35NO4 — CID 91511086

IUPAC(1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)cc(OC(C)C(OC)c2ccccc2)cc13
InChIInChI=1S/C28H35NO4/c1-4-29-13-12-28-17-20(30)10-11-23(28)25(29)16-22-24(28)14-21(15-26(22)31)33-18(2)27(32-3)19-8-6-5-7-9-19/h5-9,14-15,18,23,25,27,31H,4,10-13,16-17H2,1-3H3/t18?,23-,25+,27?,28-/m0/s1
InChIKeyLKECOELAMQYRBV-XLFREECOSA-N
MW449.59 g/mol
LogP4.80
Rot. Bonds6

About (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 91511086) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID91511086
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)cc(OC(C)C(OC)c2ccccc2)cc13
InChIInChI=1S/C28H35NO4/c1-4-29-13-12-28-17-20(30)10-11-23(28)25(29)16-22-24(28)14-21(15-26(22)31)33-18(2)27(32-3)19-8-6-5-7-9-19/h5-9,14-15,18,23,25,27,31H,4,10-13,16-17H2,1-3H3/t18?,23-,25+,27?,28-/m0/s1
InChIKeyLKECOELAMQYRBV-XLFREECOSA-N
XLogP4.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 70357586
(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 70357634
(1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 154330786
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 134490341
(1R,9R,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 23307210
(4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 91323458
(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
CID 3056063
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160
(1R,9S,10R)-4,5-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 11415799
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
17-(cyclopropylmethyl)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 161413881

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 91511086) is (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)cc(OC(C)C(OC)c2ccccc2)cc13.
What is the InChIKey of (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is LKECOELAMQYRBV-XLFREECOSA-N. The full InChI is InChI=1S/C28H35NO4/c1-4-29-13-12-28-17-20(30)10-11-23(28)25(29)16-22-24(28)14-21(15-26(22)31)33-18(2)27(32-3)19-8-6-5-7-9-19/h5-9,14-15,18,23,25,27,31H,4,10-13,16-17H2,1-3H3/t18?,23-,25+,27?,28-/m0/s1.
What are the key properties of (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 449.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 91511086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).