26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

C32H34N2O4 — CID 11733953

IUPAC26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
SMILESNCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCN)Cc1cccc(c1O)C2
InChIInChI=1S/C32H34N2O4/c33-13-15-37-31-25-9-3-11-27(31)19-23-7-2-8-24(30(23)36)20-28-12-4-10-26(32(28)38-16-14-34)18-22-6-1-5-21(17-25)29(22)35/h1-12,35-36H,13-20,33-34H2
InChIKeyXSRDESDNOPAFDW-UHFFFAOYSA-N
MW510.63 g/mol
LogP4.45
Rot. Bonds6

About 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol

26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol (PubChem CID 11733953) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol.

Molecular Properties

Compound Name26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
PubChem CID11733953
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
SMILESNCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCN)Cc1cccc(c1O)C2
InChIInChI=1S/C32H34N2O4/c33-13-15-37-31-25-9-3-11-27(31)19-23-7-2-8-24(30(23)36)20-28-12-4-10-26(32(28)38-16-14-34)18-22-6-1-5-21(17-25)29(22)35/h1-12,35-36H,13-20,33-34H2
InChIKeyXSRDESDNOPAFDW-UHFFFAOYSA-N
XLogP4.45
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol with MolForge

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Related Compounds

26,28-bis(2-chloroethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 86082596
3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
CID 11158060
26,28-bis(4-chlorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 135163291
26,28-bis(6-sulfanylhexoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 102208403
26,28-bis[3-(2-hydroxyethylsulfanyl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 15472649
26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 15796496
hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3(35),4,6,9(34),10,12,15(33),16,18,21,23,25(32),27,29-pentadecaene-31,32,33,34,35-pentol
CID 139180144
5,11-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 11828505
28-[2-[(2-hydroxyphenyl)methylideneamino]ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26,27-triol
CID 139174391
26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 10772009
(Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one
CID 11158170
pentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3,5,7(30),10(29),11,13,16,18,20(28),23(27),24-dodecaene-27,28,29,30-tetrol
CID 102437772

Frequently Asked Questions

What is the IUPAC name of 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The IUPAC name of 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol (CID 11733953) is 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol.
What is the SMILES notation for 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The canonical SMILES for 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol is NCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCN)Cc1cccc(c1O)C2.
What is the InChIKey of 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
The InChIKey is XSRDESDNOPAFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c33-13-15-37-31-25-9-3-11-27(31)19-23-7-2-8-24(30(23)36)20-28-12-4-10-26(32(28)38-16-14-34)18-22-6-1-5-21(17-25)29(22)35/h1-12,35-36H,13-20,33-34H2.
What are the key properties of 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol?
26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol has a molecular weight of 510.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-bis(2-aminoethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol is sourced from PubChem (CID 11733953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).