5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol

C43H52O5 — CID 10699418

IUPAC5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(CC3CO3)cc(c1O)C2
InChIInChI=1S/C43H52O5/c1-41(2,3)33-17-27-13-25-10-24(12-36-23-48-36)11-26(37(25)44)14-28-18-34(42(4,5)6)20-30(39(28)46)16-32-22-35(43(7,8)9)21-31(40(32)47)15-29(19-33)38(27)45/h10-11,17-22,36,44-47H,12-16,23H2,1-9H3
InChIKeySGKYIXKTXHJYED-UHFFFAOYSA-N
MW648.88 g/mol
LogP9.02
Rot. Bonds2

About 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol

5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol (PubChem CID 10699418) has the molecular formula C43H52O5 and a molecular weight of 648.88 g/mol. Its IUPAC name is 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol
PubChem CID10699418
Molecular FormulaC43H52O5
Molecular Weight648.88 g/mol
Exact Mass648.38
IUPAC Name5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(CC3CO3)cc(c1O)C2
InChIInChI=1S/C43H52O5/c1-41(2,3)33-17-27-13-25-10-24(12-36-23-48-36)11-26(37(25)44)14-28-18-34(42(4,5)6)20-30(39(28)46)16-32-22-35(43(7,8)9)21-31(40(32)47)15-29(19-33)38(27)45/h10-11,17-22,36,44-47H,12-16,23H2,1-9H3
InChIKeySGKYIXKTXHJYED-UHFFFAOYSA-N
XLogP9.02
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.88
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol?
The IUPAC name of 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol (CID 10699418) is 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol.
What is the SMILES notation for 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol?
The canonical SMILES for 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(CC3CO3)cc(c1O)C2.
What is the InChIKey of 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol?
The InChIKey is SGKYIXKTXHJYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52O5/c1-41(2,3)33-17-27-13-25-10-24(12-36-23-48-36)11-26(37(25)44)14-28-18-34(42(4,5)6)20-30(39(28)46)16-32-22-35(43(7,8)9)21-31(40(32)47)15-29(19-33)38(27)45/h10-11,17-22,36,44-47H,12-16,23H2,1-9H3.
What are the key properties of 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol?
5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol has a molecular weight of 648.88 g/mol, XLogP of 9.02, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-tritert-butyl-23-(oxiran-2-ylmethyl)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-25,26,27,28-tetrol is sourced from PubChem (CID 10699418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).