[(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate

C48H46Br2O16 — CID 102065369

IUPAC[(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2cc1[C@@H](C)c1cc(c(OC(C)=O)c(Br)c1OC(C)=O)[C@@H](C)c1cc(c(OC(C)=O)cc1OC(C)=O)[C@@H](C)c1cc(c(OC(C)=O)c(Br)c1OC(C)=O)[C@H]2C
InChIInChI=1S/C48H46Br2O16/c1-19-31-13-32(40(60-24(6)52)17-39(31)59-23(5)51)20(2)37-16-38(48(66-30(12)58)44(50)47(37)65-29(11)57)22(4)34-14-33(41(61-25(7)53)18-42(34)62-26(8)54)21(3)36-15-35(19)45(63-27(9)55)43(49)46(36)64-28(10)56/h13-22H,1-12H3/t19-,20+,21+,22-
InChIKeyRIIANKKUZMUTDJ-ZDNVTZCJSA-N
MW1038.69 g/mol
LogP9.53
Rot. Bonds8

About [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate

[(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate (PubChem CID 102065369) has the molecular formula C48H46Br2O16 and a molecular weight of 1038.69 g/mol. Its IUPAC name is [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate.

Molecular Properties

Compound Name[(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate
PubChem CID102065369
Molecular FormulaC48H46Br2O16
Molecular Weight1038.69 g/mol
Exact Mass1036.12
IUPAC Name[(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2cc1[C@@H](C)c1cc(c(OC(C)=O)c(Br)c1OC(C)=O)[C@@H](C)c1cc(c(OC(C)=O)cc1OC(C)=O)[C@@H](C)c1cc(c(OC(C)=O)c(Br)c1OC(C)=O)[C@H]2C
InChIInChI=1S/C48H46Br2O16/c1-19-31-13-32(40(60-24(6)52)17-39(31)59-23(5)51)20(2)37-16-38(48(66-30(12)58)44(50)47(37)65-29(11)57)22(4)34-14-33(41(61-25(7)53)18-42(34)62-26(8)54)21(3)36-15-35(19)45(63-27(9)55)43(49)46(36)64-28(10)56/h13-22H,1-12H3/t19-,20+,21+,22-
InChIKeyRIIANKKUZMUTDJ-ZDNVTZCJSA-N
XLogP9.53
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.69
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate?
The IUPAC name of [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate (CID 102065369) is [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate.
What is the SMILES notation for [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate?
The canonical SMILES for [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate is CC(=O)Oc1cc(OC(C)=O)c2cc1[C@@H](C)c1cc(c(OC(C)=O)c(Br)c1OC(C)=O)[C@@H](C)c1cc(c(OC(C)=O)cc1OC(C)=O)[C@@H](C)c1cc(c(OC(C)=O)c(Br)c1OC(C)=O)[C@H]2C.
What is the InChIKey of [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate?
The InChIKey is RIIANKKUZMUTDJ-ZDNVTZCJSA-N. The full InChI is InChI=1S/C48H46Br2O16/c1-19-31-13-32(40(60-24(6)52)17-39(31)59-23(5)51)20(2)37-16-38(48(66-30(12)58)44(50)47(37)65-29(11)57)22(4)34-14-33(41(61-25(7)53)18-42(34)62-26(8)54)21(3)36-15-35(19)45(63-27(9)55)43(49)46(36)64-28(10)56/h13-22H,1-12H3/t19-,20+,21+,22-.
What are the key properties of [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate?
[(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate has a molecular weight of 1038.69 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-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-dodecaenyl] acetate is sourced from PubChem (CID 102065369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).