2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione

C50H55NO6S4 — CID 139243933

IUPAC2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1O)S2
InChIInChI=1S/C50H55NO6S4/c1-47(2,3)27-19-33-41(52)34(20-27)59-36-22-29(49(7,8)9)24-38(43(36)54)61-40-26-30(50(10,11)12)25-39(60-37-23-28(48(4,5)6)21-35(58-33)42(37)53)44(40)57-18-17-51-45(55)31-15-13-14-16-32(31)46(51)56/h13-16,19-26,52-54H,17-18H2,1-12H3
InChIKeyAPIGGHWDQFUWHN-UHFFFAOYSA-N
MW894.26 g/mol
LogP13.59
Rot. Bonds4

About 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione

2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione (PubChem CID 139243933) has the molecular formula C50H55NO6S4 and a molecular weight of 894.26 g/mol. Its IUPAC name is 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione
PubChem CID139243933
Molecular FormulaC50H55NO6S4
Molecular Weight894.26 g/mol
Exact Mass893.29
IUPAC Name2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1O)S2
InChIInChI=1S/C50H55NO6S4/c1-47(2,3)27-19-33-41(52)34(20-27)59-36-22-29(49(7,8)9)24-38(43(36)54)61-40-26-30(50(10,11)12)25-39(60-37-23-28(48(4,5)6)21-35(58-33)42(37)53)44(40)57-18-17-51-45(55)31-15-13-14-16-32(31)46(51)56/h13-16,19-26,52-54H,17-18H2,1-12H3
InChIKeyAPIGGHWDQFUWHN-UHFFFAOYSA-N
XLogP13.59
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.26
LogP ≤ 513.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione (CID 139243933) is 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1O)S2.
What is the InChIKey of 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione?
The InChIKey is APIGGHWDQFUWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55NO6S4/c1-47(2,3)27-19-33-41(52)34(20-27)59-36-22-29(49(7,8)9)24-38(43(36)54)61-40-26-30(50(10,11)12)25-39(60-37-23-28(48(4,5)6)21-35(58-33)42(37)53)44(40)57-18-17-51-45(55)31-15-13-14-16-32(31)46(51)56/h13-16,19-26,52-54H,17-18H2,1-12H3.
What are the key properties of 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione?
2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione has a molecular weight of 894.26 g/mol, XLogP of 13.59, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[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-25-yl)oxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 139243933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).