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

C23H31NO4 — CID 21456596

IUPAC(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCO[C@@]12CCC(=O)C[C@@]13CCN(CC1CC1)[C@H]2Cc1ccc(O)c(OC)c13
InChIInChI=1S/C23H31NO4/c1-3-28-23-9-8-17(25)13-22(23)10-11-24(14-15-4-5-15)19(23)12-16-6-7-18(26)21(27-2)20(16)22/h6-7,15,19,26H,3-5,8-14H2,1-2H3/t19-,22+,23+/m0/s1
InChIKeyAEDDGWOMKKVLRS-WWPVKYPJSA-N
MW385.50 g/mol
LogP3.21
Rot. Bonds5

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

(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 21456596) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID21456596
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCO[C@@]12CCC(=O)C[C@@]13CCN(CC1CC1)[C@H]2Cc1ccc(O)c(OC)c13
InChIInChI=1S/C23H31NO4/c1-3-28-23-9-8-17(25)13-22(23)10-11-24(14-15-4-5-15)19(23)12-16-6-7-18(26)21(27-2)20(16)22/h6-7,15,19,26H,3-5,8-14H2,1-2H3/t19-,22+,23+/m0/s1
InChIKeyAEDDGWOMKKVLRS-WWPVKYPJSA-N
XLogP3.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-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)-17-(cyclopropylmethyl)-4-hydroxy-3-methoxy-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456735
(1S,9R,10R)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 71433772
(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
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S,13R)-13-amino-17-(cyclopropylmethyl)-3-methoxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 70829888
(4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10069397
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68867403
(4R,4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68536042
17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 4630259
2-[[(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]acetic acid
CID 69030456
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10362538
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 21456596) is (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CCO[C@@]12CCC(=O)C[C@@]13CCN(CC1CC1)[C@H]2Cc1ccc(O)c(OC)c13.
What is the InChIKey of (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is AEDDGWOMKKVLRS-WWPVKYPJSA-N. The full InChI is InChI=1S/C23H31NO4/c1-3-28-23-9-8-17(25)13-22(23)10-11-24(14-15-4-5-15)19(23)12-16-6-7-18(26)21(27-2)20(16)22/h6-7,15,19,26H,3-5,8-14H2,1-2H3/t19-,22+,23+/m0/s1.
What are the key properties of (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 385.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 21456596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).