ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate

C30H23NO4 — CID 98570638

IUPACethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H]2[C@@H]3c4ccc5ccccc5c4[C@H](c4ccc5ccccc5c43)[C@@H]2C1=O
InChIInChI=1S/C30H23NO4/c1-2-35-22(32)15-31-29(33)27-25-21-14-12-17-8-4-6-10-19(17)24(21)26(28(27)30(31)34)20-13-11-16-7-3-5-9-18(16)23(20)25/h3-14,25-28H,2,15H2,1H3/t25-,26+,27-,28-/m0/s1
InChIKeyDDKPSUPQZFPBGK-PUHABZHSSA-N
MW461.52 g/mol
LogP4.75
Rot. Bonds3

About ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate

ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate (PubChem CID 98570638) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate
PubChem CID98570638
Molecular FormulaC30H23NO4
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Nameethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H]2[C@@H]3c4ccc5ccccc5c4[C@H](c4ccc5ccccc5c43)[C@@H]2C1=O
InChIInChI=1S/C30H23NO4/c1-2-35-22(32)15-31-29(33)27-25-21-14-12-17-8-4-6-10-19(17)24(21)26(28(27)30(31)34)20-13-11-16-7-3-5-9-18(16)23(20)25/h3-14,25-28H,2,15H2,1H3/t25-,26+,27-,28-/m0/s1
InChIKeyDDKPSUPQZFPBGK-PUHABZHSSA-N
XLogP4.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate?
The IUPAC name of ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate (CID 98570638) is ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate is CCOC(=O)CN1C(=O)[C@H]2[C@@H]3c4ccc5ccccc5c4[C@H](c4ccc5ccccc5c43)[C@@H]2C1=O.
What is the InChIKey of ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate?
The InChIKey is DDKPSUPQZFPBGK-PUHABZHSSA-N. The full InChI is InChI=1S/C30H23NO4/c1-2-35-22(32)15-31-29(33)27-25-21-14-12-17-8-4-6-10-19(17)24(21)26(28(27)30(31)34)20-13-11-16-7-3-5-9-18(16)23(20)25/h3-14,25-28H,2,15H2,1H3/t25-,26+,27-,28-/m0/s1.
What are the key properties of ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate?
ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate has a molecular weight of 461.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,12S,23S,27S)-24,26-dioxo-25-azaheptacyclo[10.10.5.02,11.03,8.013,22.014,19.023,27]heptacosa-2(11),3,5,7,9,13(22),14,16,18,20-decaen-25-yl]acetate is sourced from PubChem (CID 98570638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).