methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate

C50H62O6 — CID 25135589

IUPACmethyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate
SMILESC#CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C50H62O6/c1-15-16-55-45-34-17-30-21-38(47(2,3)4)23-32(43(30)52)19-36-27-41(50(11,12)13)28-37(46(36)56-29-42(51)54-14)20-33-24-39(48(5,6)7)22-31(44(33)53)18-35(45)26-40(25-34)49(8,9)10/h1,21-28,52-53H,16-20,29H2,2-14H3
InChIKeyDNLZYLWSTNCKJW-UHFFFAOYSA-N
MW759.04 g/mol
LogP10.53
Rot. Bonds5

About methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate

methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate (PubChem CID 25135589) has the molecular formula C50H62O6 and a molecular weight of 759.04 g/mol. Its IUPAC name is methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate
PubChem CID25135589
Molecular FormulaC50H62O6
Molecular Weight759.04 g/mol
Exact Mass758.45
IUPAC Namemethyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate
SMILESC#CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C50H62O6/c1-15-16-55-45-34-17-30-21-38(47(2,3)4)23-32(43(30)52)19-36-27-41(50(11,12)13)28-37(46(36)56-29-42(51)54-14)20-33-24-39(48(5,6)7)22-31(44(33)53)18-35(45)26-40(25-34)49(8,9)10/h1,21-28,52-53H,16-20,29H2,2-14H3
InChIKeyDNLZYLWSTNCKJW-UHFFFAOYSA-N
XLogP10.53
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate?
The IUPAC name of methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate (CID 25135589) is methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate.
What is the SMILES notation for methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate?
The canonical SMILES for methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate is C#CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate?
The InChIKey is DNLZYLWSTNCKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62O6/c1-15-16-55-45-34-17-30-21-38(47(2,3)4)23-32(43(30)52)19-36-27-41(50(11,12)13)28-37(46(36)56-29-42(51)54-14)20-33-24-39(48(5,6)7)22-31(44(33)53)18-35(45)26-40(25-34)49(8,9)10/h1,21-28,52-53H,16-20,29H2,2-14H3.
What are the key properties of methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate?
methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate has a molecular weight of 759.04 g/mol, XLogP of 10.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-prop-2-ynoxy-25-pentacyclo[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-dodecaenyl)oxy]acetate is sourced from PubChem (CID 25135589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).