(8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine

C42H53NO8 — CID 129083758

IUPAC(8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine
SMILESCCC1c2cc(c(OC)cc2OC)[C@H](CC)c2cc(c(OC)cc2OC)C(N)c2cc(c(OC)cc2OC)[C@H](CC)c2cc1c(OC)cc2OC
InChIInChI=1S/C42H53NO8/c1-12-23-26-15-28(36(46-6)19-34(26)44-4)24(13-2)30-17-32(40(50-10)21-38(30)48-8)42(43)33-18-31(39(49-9)22-41(33)51-11)25(14-3)29-16-27(23)35(45-5)20-37(29)47-7/h15-25,42H,12-14,43H2,1-11H3/t23?,24-,25+,42?
InChIKeyDCMMAWFUQFLESG-BYZCHBQDSA-N
MW699.89 g/mol
LogP8.74
Rot. Bonds11

About (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine

(8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine (PubChem CID 129083758) has the molecular formula C42H53NO8 and a molecular weight of 699.89 g/mol. Its IUPAC name is (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine.

Molecular Properties

Compound Name(8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine
PubChem CID129083758
Molecular FormulaC42H53NO8
Molecular Weight699.89 g/mol
Exact Mass699.38
IUPAC Name(8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine
SMILESCCC1c2cc(c(OC)cc2OC)[C@H](CC)c2cc(c(OC)cc2OC)C(N)c2cc(c(OC)cc2OC)[C@H](CC)c2cc1c(OC)cc2OC
InChIInChI=1S/C42H53NO8/c1-12-23-26-15-28(36(46-6)19-34(26)44-4)24(13-2)30-17-32(40(50-10)21-38(30)48-8)42(43)33-18-31(39(49-9)22-41(33)51-11)25(14-3)29-16-27(23)35(45-5)20-37(29)47-7/h15-25,42H,12-14,43H2,1-11H3/t23?,24-,25+,42?
InChIKeyDCMMAWFUQFLESG-BYZCHBQDSA-N
XLogP8.74
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine?
The IUPAC name of (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine (CID 129083758) is (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine.
What is the SMILES notation for (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine?
The canonical SMILES for (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine is CCC1c2cc(c(OC)cc2OC)[C@H](CC)c2cc(c(OC)cc2OC)C(N)c2cc(c(OC)cc2OC)[C@H](CC)c2cc1c(OC)cc2OC.
What is the InChIKey of (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine?
The InChIKey is DCMMAWFUQFLESG-BYZCHBQDSA-N. The full InChI is InChI=1S/C42H53NO8/c1-12-23-26-15-28(36(46-6)19-34(26)44-4)24(13-2)30-17-32(40(50-10)21-38(30)48-8)42(43)33-18-31(39(49-9)22-41(33)51-11)25(14-3)29-16-27(23)35(45-5)20-37(29)47-7/h15-25,42H,12-14,43H2,1-11H3/t23?,24-,25+,42?.
What are the key properties of (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine?
(8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine has a molecular weight of 699.89 g/mol, XLogP of 8.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine is sourced from PubChem (CID 129083758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).