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

C34H28O4 — CID 15796496

IUPAC26,28-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
SMILESC#CCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC#C)Cc1cccc(c1O)C2
InChIInChI=1S/C34H28O4/c1-3-17-37-33-27-13-7-14-28(33)20-24-10-6-12-26(32(24)36)22-30-16-8-15-29(34(30)38-18-4-2)21-25-11-5-9-23(19-27)31(25)35/h1-2,5-16,35-36H,17-22H2
InChIKeyFTCQEBYRZKHALU-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.80
Rot. Bonds4

About 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

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 (PubChem CID 15796496) has the molecular formula C34H28O4 and a molecular weight of 500.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26,28-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
PubChem CID15796496
Molecular FormulaC34H28O4
Molecular Weight500.59 g/mol
Exact Mass500.20
IUPAC Name26,28-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
SMILESC#CCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC#C)Cc1cccc(c1O)C2
InChIInChI=1S/C34H28O4/c1-3-17-37-33-27-13-7-14-28(33)20-24-10-6-12-26(32(24)36)22-30-16-8-15-29(34(30)38-18-4-2)21-25-11-5-9-23(19-27)31(25)35/h1-2,5-16,35-36H,17-22H2
InChIKeyFTCQEBYRZKHALU-UHFFFAOYSA-N
XLogP5.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC#C)Cc1cccc(c1O)C2.
What is the InChIKey of 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?
The InChIKey is FTCQEBYRZKHALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O4/c1-3-17-37-33-27-13-7-14-28(33)20-24-10-6-12-26(32(24)36)22-30-16-8-15-29(34(30)38-18-4-2)21-25-11-5-9-23(19-27)31(25)35/h1-2,5-16,35-36H,17-22H2.
What are the key properties of 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?
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 has a molecular weight of 500.59 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15796496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).