14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione

C31H29N3O4 — CID 102142333

IUPAC14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione
SMILESNCCCNCCCCN1C(=O)c2c(c3ccc4ccc(O)cc4c3c3c2ccc2ccc(O)cc23)C1=O
InChIInChI=1S/C31H29N3O4/c32-12-3-14-33-13-1-2-15-34-30(37)28-22-10-6-18-4-8-20(35)16-24(18)26(22)27-23(29(28)31(34)38)11-7-19-5-9-21(36)17-25(19)27/h4-11,16-17,33,35-36H,1-3,12-15,32H2
InChIKeyKDSHDLDVXJJCCR-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.03
Rot. Bonds8

About 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione

14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione (PubChem CID 102142333) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione.

Molecular Properties

Compound Name14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione
PubChem CID102142333
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione
SMILESNCCCNCCCCN1C(=O)c2c(c3ccc4ccc(O)cc4c3c3c2ccc2ccc(O)cc23)C1=O
InChIInChI=1S/C31H29N3O4/c32-12-3-14-33-13-1-2-15-34-30(37)28-22-10-6-18-4-8-20(35)16-24(18)26(22)27-23(29(28)31(34)38)11-7-19-5-9-21(36)17-25(19)27/h4-11,16-17,33,35-36H,1-3,12-15,32H2
InChIKeyKDSHDLDVXJJCCR-UHFFFAOYSA-N
XLogP5.03
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione?
The IUPAC name of 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione (CID 102142333) is 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione.
What is the SMILES notation for 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione?
The canonical SMILES for 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione is NCCCNCCCCN1C(=O)c2c(c3ccc4ccc(O)cc4c3c3c2ccc2ccc(O)cc23)C1=O.
What is the InChIKey of 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione?
The InChIKey is KDSHDLDVXJJCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c32-12-3-14-33-13-1-2-15-34-30(37)28-22-10-6-18-4-8-20(35)16-24(18)26(22)27-23(29(28)31(34)38)11-7-19-5-9-21(36)17-25(19)27/h4-11,16-17,33,35-36H,1-3,12-15,32H2.
What are the key properties of 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione?
14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione has a molecular weight of 507.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(3-aminopropylamino)butyl]-5,23-dihydroxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20(25),21,23-undecaene-13,15-dione is sourced from PubChem (CID 102142333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).