[(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate

C33H27N3O9 — CID 58936590

IUPAC[(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C(C)=O)C4=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H27N3O9/c1-14(37)35-32(41)26-24-18-9-5-7-11-20(18)34-28(24)29-25(27(26)33(35)42)19-10-6-8-12-21(19)36(29)22-13-23(43-15(2)38)31(45-17(4)40)30(22)44-16(3)39/h5-12,22-23,30-31,34H,13H2,1-4H3/t22?,23-,30-,31+/m0/s1
InChIKeyFNQOMRIAZYIQQY-ABWTUAHOSA-N
MW609.59 g/mol
LogP4.31
Rot. Bonds4

About [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate

[(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate (PubChem CID 58936590) has the molecular formula C33H27N3O9 and a molecular weight of 609.59 g/mol. Its IUPAC name is [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate
PubChem CID58936590
Molecular FormulaC33H27N3O9
Molecular Weight609.59 g/mol
Exact Mass609.17
IUPAC Name[(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C(C)=O)C4=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H27N3O9/c1-14(37)35-32(41)26-24-18-9-5-7-11-20(18)34-28(24)29-25(27(26)33(35)42)19-10-6-8-12-21(19)36(29)22-13-23(43-15(2)38)31(45-17(4)40)30(22)44-16(3)39/h5-12,22-23,30-31,34H,13H2,1-4H3/t22?,23-,30-,31+/m0/s1
InChIKeyFNQOMRIAZYIQQY-ABWTUAHOSA-N
XLogP4.31
TPSA154.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate?
The IUPAC name of [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate (CID 58936590) is [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate.
What is the SMILES notation for [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate?
The canonical SMILES for [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)CC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C(C)=O)C4=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate?
The InChIKey is FNQOMRIAZYIQQY-ABWTUAHOSA-N. The full InChI is InChI=1S/C33H27N3O9/c1-14(37)35-32(41)26-24-18-9-5-7-11-20(18)34-28(24)29-25(27(26)33(35)42)19-10-6-8-12-21(19)36(29)22-13-23(43-15(2)38)31(45-17(4)40)30(22)44-16(3)39/h5-12,22-23,30-31,34H,13H2,1-4H3/t22?,23-,30-,31+/m0/s1.
What are the key properties of [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate?
[(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate has a molecular weight of 609.59 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-4-(13-acetyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-diacetyloxycyclopentyl] acetate is sourced from PubChem (CID 58936590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).