(1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C26H31NO4 — CID 154733660

IUPAC(1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCOc1c(OCc2ccccc2)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIInChI=1S/C26H31NO4/c1-3-30-24-21(31-17-18-7-5-4-6-8-18)10-9-19-15-22-26(29)12-11-20(28)16-25(26,23(19)24)13-14-27(22)2/h4-10,22,29H,3,11-17H2,1-2H3/t22-,25-,26-/m1/s1
InChIKeyDTWXWXDRZMEGCL-DNRSQYFGSA-N
MW421.54 g/mol
LogP3.65
Rot. Bonds5

About (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 154733660) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID154733660
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCOc1c(OCc2ccccc2)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIInChI=1S/C26H31NO4/c1-3-30-24-21(31-17-18-7-5-4-6-8-18)10-9-19-15-22-26(29)12-11-20(28)16-25(26,23(19)24)13-14-27(22)2/h4-10,22,29H,3,11-17H2,1-2H3/t22-,25-,26-/m1/s1
InChIKeyDTWXWXDRZMEGCL-DNRSQYFGSA-N
XLogP3.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-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

(1R,9S,10S)-4-ethoxy-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 3064582
(1S,9S,10S)-3,10-dimethoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 15966930
(1R,9S,10S)-3-butoxy-10-methoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456490
(1S,10S)-3-hydroxy-4-methoxy-17-methyl-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22489683
(1S,9S,10R)-10-hydroxy-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46178548
(1R,9R,10S)-10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 13145934
(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one
CID 172767570
(4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 15970504
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
(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
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10073499

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 154733660) is (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CCOc1c(OCc2ccccc2)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3.
What is the InChIKey of (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is DTWXWXDRZMEGCL-DNRSQYFGSA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-30-24-21(31-17-18-7-5-4-6-8-18)10-9-19-15-22-26(29)12-11-20(28)16-25(26,23(19)24)13-14-27(22)2/h4-10,22,29H,3,11-17H2,1-2H3/t22-,25-,26-/m1/s1.
What are the key properties of (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 421.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 154733660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).