methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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

C47H60O6 — CID 101350102

IUPACmethyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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
SMILESCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C47H60O6/c1-44(2,3)35-18-27-14-29-20-36(45(4,5)6)22-31(41(29)50)16-33-24-38(47(10,11)12)25-34(43(33)53-26-39(48)52-13)17-32-23-37(46(7,8)9)21-30(42(32)51)15-28(19-35)40(27)49/h18-25,49-51H,14-17,26H2,1-13H3
InChIKeyKYDQMSSOLHQLNI-UHFFFAOYSA-N
MW720.99 g/mol
LogP10.22
Rot. Bonds3

About methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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-26,27,28-trihydroxy-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 101350102) has the molecular formula C47H60O6 and a molecular weight of 720.99 g/mol. Its IUPAC name is methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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-26,27,28-trihydroxy-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 CID101350102
Molecular FormulaC47H60O6
Molecular Weight720.99 g/mol
Exact Mass720.44
IUPAC Namemethyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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
SMILESCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C47H60O6/c1-44(2,3)35-18-27-14-29-20-36(45(4,5)6)22-31(41(29)50)16-33-24-38(47(10,11)12)25-34(43(33)53-26-39(48)52-13)17-32-23-37(46(7,8)9)21-30(42(32)51)15-28(19-35)40(27)49/h18-25,49-51H,14-17,26H2,1-13H3
InChIKeyKYDQMSSOLHQLNI-UHFFFAOYSA-N
XLogP10.22
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 510.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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-26,27,28-trihydroxy-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 101350102) is methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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-26,27,28-trihydroxy-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-26,27,28-trihydroxy-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 COC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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 KYDQMSSOLHQLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O6/c1-44(2,3)35-18-27-14-29-20-36(45(4,5)6)22-31(41(29)50)16-33-24-38(47(10,11)12)25-34(43(33)53-26-39(48)52-13)17-32-23-37(46(7,8)9)21-30(42(32)51)15-28(19-35)40(27)49/h18-25,49-51H,14-17,26H2,1-13H3.
What are the key properties of methyl 2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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-26,27,28-trihydroxy-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 720.99 g/mol, XLogP of 10.22, 3 rotatable bonds, 3 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-26,27,28-trihydroxy-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 101350102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).