nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone

C38H18O12 — CID 71330070

IUPACnonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone
SMILESO=c1c2c(c(=O)c3c(=O)c4c(=O)c5cc6c(=O)c7c(=O)c8c(=O)c9c(c(=O)c8c(=O)c7c(=O)c6cc5c(=O)c4c(=O)c13)CCCC9)CCCC2
InChIInChI=1S/C38H18O12/c39-27-11-5-1-2-6-12(11)28(40)20-19(27)35(47)23-24(36(20)48)32(44)16-10-18-17(9-15(16)31(23)43)33(45)25-26(34(18)46)38(50)22-21(37(25)49)29(41)13-7-3-4-8-14(13)30(22)42/h9-10H,1-8H2
InChIKeyMSCJRLWYJDPYPW-UHFFFAOYSA-N
MW666.55 g/mol
LogP-0.69
Rot. Bonds

About nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone

nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone (PubChem CID 71330070) has the molecular formula C38H18O12 and a molecular weight of 666.55 g/mol. Its IUPAC name is nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone.

Molecular Properties

Compound Namenonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone
PubChem CID71330070
Molecular FormulaC38H18O12
Molecular Weight666.55 g/mol
Exact Mass666.08
IUPAC Namenonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone
SMILESO=c1c2c(c(=O)c3c(=O)c4c(=O)c5cc6c(=O)c7c(=O)c8c(=O)c9c(c(=O)c8c(=O)c7c(=O)c6cc5c(=O)c4c(=O)c13)CCCC9)CCCC2
InChIInChI=1S/C38H18O12/c39-27-11-5-1-2-6-12(11)28(40)20-19(27)35(47)23-24(36(20)48)32(44)16-10-18-17(9-15(16)31(23)43)33(45)25-26(34(18)46)38(50)22-21(37(25)49)29(41)13-7-3-4-8-14(13)30(22)42/h9-10H,1-8H2
InChIKeyMSCJRLWYJDPYPW-UHFFFAOYSA-N
XLogP-0.69
TPSA204.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.55
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone?
The IUPAC name of nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone (CID 71330070) is nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone.
What is the SMILES notation for nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone?
The canonical SMILES for nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone is O=c1c2c(c(=O)c3c(=O)c4c(=O)c5cc6c(=O)c7c(=O)c8c(=O)c9c(c(=O)c8c(=O)c7c(=O)c6cc5c(=O)c4c(=O)c13)CCCC9)CCCC2.
What is the InChIKey of nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone?
The InChIKey is MSCJRLWYJDPYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18O12/c39-27-11-5-1-2-6-12(11)28(40)20-19(27)35(47)23-24(36(20)48)32(44)16-10-18-17(9-15(16)31(23)43)33(45)25-26(34(18)46)38(50)22-21(37(25)49)29(41)13-7-3-4-8-14(13)30(22)42/h9-10H,1-8H2.
What are the key properties of nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone?
nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone has a molecular weight of 666.55 g/mol, XLogP of -0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),2,5(18),7(16),9(14),20,24(37),26(35),28(33)-nonaene-4,6,8,15,17,19,23,25,27,34,36,38-dodecone is sourced from PubChem (CID 71330070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).