10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid

C51H82O16 — CID 5470535

IUPAC10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid
SMILESCOC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC(=O)O)OC)OC(=O)/C=C/C=C(\C)CC(OC)C(OC)C2=CC(=O)O[C@@H](C(C)C(OC)CC(OC)/C=C/C(C)C(O)C1)[C@H]2O
InChIInChI=1S/C51H82O16/c1-29-16-15-17-45(56)66-49(35(7)48(64-13)31(3)20-23-39(52)33(5)42(62-11)28-44(54)55)32(4)19-22-36(59-8)25-40(53)30(2)18-21-37(60-9)26-41(61-10)34(6)50-47(58)38(27-46(57)67-50)51(65-14)43(24-29)63-12/h15-19,21-22,27,30-37,40-43,47-51,53,58H,20,23-26,28H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,29-16+/t30?,31?,32?,33?,34?,35?,36?,37?,40?,41?,42?,43?,47-,48?,49?,50-,51?/m0/s1
InChIKeyRNJIQGIXVCJDJF-UONDBWHXSA-N
MW951.20 g/mol
LogP6.02
Rot. Bonds17

About 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid

10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid (PubChem CID 5470535) has the molecular formula C51H82O16 and a molecular weight of 951.20 g/mol. Its IUPAC name is 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid.

Molecular Properties

Compound Name10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid
PubChem CID5470535
Molecular FormulaC51H82O16
Molecular Weight951.20 g/mol
Exact Mass950.56
IUPAC Name10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid
SMILESCOC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC(=O)O)OC)OC(=O)/C=C/C=C(\C)CC(OC)C(OC)C2=CC(=O)O[C@@H](C(C)C(OC)CC(OC)/C=C/C(C)C(O)C1)[C@H]2O
InChIInChI=1S/C51H82O16/c1-29-16-15-17-45(56)66-49(35(7)48(64-13)31(3)20-23-39(52)33(5)42(62-11)28-44(54)55)32(4)19-22-36(59-8)25-40(53)30(2)18-21-37(60-9)26-41(61-10)34(6)50-47(58)38(27-46(57)67-50)51(65-14)43(24-29)63-12/h15-19,21-22,27,30-37,40-43,47-51,53,58H,20,23-26,28H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,29-16+/t30?,31?,32?,33?,34?,35?,36?,37?,40?,41?,42?,43?,47-,48?,49?,50-,51?/m0/s1
InChIKeyRNJIQGIXVCJDJF-UONDBWHXSA-N
XLogP6.02
TPSA212.04 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.20
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid?
The IUPAC name of 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid (CID 5470535) is 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid.
What is the SMILES notation for 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid?
The canonical SMILES for 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid is COC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC(=O)O)OC)OC(=O)/C=C/C=C(\C)CC(OC)C(OC)C2=CC(=O)O[C@@H](C(C)C(OC)CC(OC)/C=C/C(C)C(O)C1)[C@H]2O.
What is the InChIKey of 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid?
The InChIKey is RNJIQGIXVCJDJF-UONDBWHXSA-N. The full InChI is InChI=1S/C51H82O16/c1-29-16-15-17-45(56)66-49(35(7)48(64-13)31(3)20-23-39(52)33(5)42(62-11)28-44(54)55)32(4)19-22-36(59-8)25-40(53)30(2)18-21-37(60-9)26-41(61-10)34(6)50-47(58)38(27-46(57)67-50)51(65-14)43(24-29)63-12/h15-19,21-22,27,30-37,40-43,47-51,53,58H,20,23-26,28H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,29-16+/t30?,31?,32?,33?,34?,35?,36?,37?,40?,41?,42?,43?,47-,48?,49?,50-,51?/m0/s1.
What are the key properties of 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid?
10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid has a molecular weight of 951.20 g/mol, XLogP of 6.02, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(5E,7E,13E,19E,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-3,9-dimethoxy-4,8-dimethyl-5-oxoundecanoic acid is sourced from PubChem (CID 5470535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).