(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H24N2O6 — CID 30024012

IUPAC(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@@H](C)O)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C28H24N2O6/c1-3-36-16-12-13-21(22(14-16)30(34)35)29-26(32)24-23-17-8-4-6-10-19(17)28(15(2)31,25(24)27(29)33)20-11-7-5-9-18(20)23/h4-15,23-25,31H,3H2,1-2H3/t15-,23?,24-,25-,28?/m1/s1
InChIKeyDYULYIMDFUCXJT-HRUAKUHJSA-N
MW484.51 g/mol
LogP3.93
Rot. Bonds5

About (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 30024012) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID30024012
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@@H](C)O)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C28H24N2O6/c1-3-36-16-12-13-21(22(14-16)30(34)35)29-26(32)24-23-17-8-4-6-10-19(17)28(15(2)31,25(24)27(29)33)20-11-7-5-9-18(20)23/h4-15,23-25,31H,3H2,1-2H3/t15-,23?,24-,25-,28?/m1/s1
InChIKeyDYULYIMDFUCXJT-HRUAKUHJSA-N
XLogP3.93
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(15R,19R)-1-chloro-17-(4-ethoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40746978
(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98228872
17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3306828
(15R,19S)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6552737
(15R,19R)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7788229
(15S,19S)-1-[(1R)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562989
(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562987
17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3136626
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40653466
17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3823254
(15S,19S)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874593
(15S,19R)-17-(4-methyl-2-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26874594

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 30024012) is (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@@H](C)O)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is DYULYIMDFUCXJT-HRUAKUHJSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-3-36-16-12-13-21(22(14-16)30(34)35)29-26(32)24-23-17-8-4-6-10-19(17)28(15(2)31,25(24)27(29)33)20-11-7-5-9-18(20)23/h4-15,23-25,31H,3H2,1-2H3/t15-,23?,24-,25-,28?/m1/s1.
What are the key properties of (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 484.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 30024012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).