(11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate

C36H40Br2O10P2 — CID 102123835

IUPAC(11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1c2cc(Br)cc1Cc1cccc(c1O)Cc1cc(Br)cc(c1OP(=O)(OCC)OCC)Cc1cccc(c1O)C2
InChIInChI=1S/C36H40Br2O10P2/c1-5-43-49(41,44-6-2)47-35-27-15-23-11-9-13-25(33(23)39)17-29-21-32(38)22-30(36(29)48-50(42,45-7-3)46-8-4)18-26-14-10-12-24(34(26)40)16-28(35)20-31(37)19-27/h9-14,19-22,39-40H,5-8,15-18H2,1-4H3
InChIKeyYAVRVCUOJPZUKV-UHFFFAOYSA-N
MW854.46 g/mol
LogP10.42
Rot. Bonds12

About (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate

(11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate (PubChem CID 102123835) has the molecular formula C36H40Br2O10P2 and a molecular weight of 854.46 g/mol. Its IUPAC name is (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate.

Molecular Properties

Compound Name(11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate
PubChem CID102123835
Molecular FormulaC36H40Br2O10P2
Molecular Weight854.46 g/mol
Exact Mass852.05
IUPAC Name(11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1c2cc(Br)cc1Cc1cccc(c1O)Cc1cc(Br)cc(c1OP(=O)(OCC)OCC)Cc1cccc(c1O)C2
InChIInChI=1S/C36H40Br2O10P2/c1-5-43-49(41,44-6-2)47-35-27-15-23-11-9-13-25(33(23)39)17-29-21-32(38)22-30(36(29)48-50(42,45-7-3)46-8-4)18-26-14-10-12-24(34(26)40)16-28(35)20-31(37)19-27/h9-14,19-22,39-40H,5-8,15-18H2,1-4H3
InChIKeyYAVRVCUOJPZUKV-UHFFFAOYSA-N
XLogP10.42
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.46
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate?
The IUPAC name of (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate (CID 102123835) is (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate.
What is the SMILES notation for (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate?
The canonical SMILES for (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate is CCOP(=O)(OCC)Oc1c2cc(Br)cc1Cc1cccc(c1O)Cc1cc(Br)cc(c1OP(=O)(OCC)OCC)Cc1cccc(c1O)C2.
What is the InChIKey of (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate?
The InChIKey is YAVRVCUOJPZUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Br2O10P2/c1-5-43-49(41,44-6-2)47-35-27-15-23-11-9-13-25(33(23)39)17-29-21-32(38)22-30(36(29)48-50(42,45-7-3)46-8-4)18-26-14-10-12-24(34(26)40)16-28(35)20-31(37)19-27/h9-14,19-22,39-40H,5-8,15-18H2,1-4H3.
What are the key properties of (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate?
(11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate has a molecular weight of 854.46 g/mol, XLogP of 10.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-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-dodecaenyl) diethyl phosphate is sourced from PubChem (CID 102123835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).