(1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one

C52H76O15 — CID 42628601

IUPAC(1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
SMILESCC1=CC(=O)OC2CC3OC4C[C@@H](C)C5OC6CC7O[C@]8(C)C/C=C\C9OC%10CC%11OC(CC(C)C%12OCCO%12)CC(O)[C@]%11(C)OC%10CC9OC8C[C@]7(C)O[C@]6(C)CCC5OC4C[C@]3(C)OC12
InChIInChI=1S/C52H76O15/c1-26-17-32-37(24-50(6)39(60-32)22-36-46(66-50)27(2)18-44(54)62-36)59-31-11-13-49(5)40(63-45(26)31)23-41-51(7,67-49)25-43-48(4,65-41)12-9-10-30-33(61-43)20-35-34(58-30)21-42-52(8,64-35)38(53)19-29(57-42)16-28(3)47-55-14-15-56-47/h9-10,18,26,28-43,45-47,53H,11-17,19-25H2,1-8H3/b10-9-/t26-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,45?,46?,48-,49-,50+,51+,52+/m1/s1
InChIKeyPXMJJBXNBVRFRL-IWYHKUIOSA-N
MW941.16 g/mol
LogP5.73
Rot. Bonds3

About (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one

(1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one (PubChem CID 42628601) has the molecular formula C52H76O15 and a molecular weight of 941.16 g/mol. Its IUPAC name is (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one.

Molecular Properties

Compound Name(1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
PubChem CID42628601
Molecular FormulaC52H76O15
Molecular Weight941.16 g/mol
Exact Mass940.52
IUPAC Name(1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
SMILESCC1=CC(=O)OC2CC3OC4C[C@@H](C)C5OC6CC7O[C@]8(C)C/C=C\C9OC%10CC%11OC(CC(C)C%12OCCO%12)CC(O)[C@]%11(C)OC%10CC9OC8C[C@]7(C)O[C@]6(C)CCC5OC4C[C@]3(C)OC12
InChIInChI=1S/C52H76O15/c1-26-17-32-37(24-50(6)39(60-32)22-36-46(66-50)27(2)18-44(54)62-36)59-31-11-13-49(5)40(63-45(26)31)23-41-51(7,67-49)25-43-48(4,65-41)12-9-10-30-33(61-43)20-35-34(58-30)21-42-52(8,64-35)38(53)19-29(57-42)16-28(3)47-55-14-15-56-47/h9-10,18,26,28-43,45-47,53H,11-17,19-25H2,1-8H3/b10-9-/t26-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,45?,46?,48-,49-,50+,51+,52+/m1/s1
InChIKeyPXMJJBXNBVRFRL-IWYHKUIOSA-N
XLogP5.73
TPSA157.29 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.16
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one with MolForge

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2-[(12-Hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enal
CID 2432

Frequently Asked Questions

What is the IUPAC name of (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one?
The IUPAC name of (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one (CID 42628601) is (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one.
What is the SMILES notation for (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one?
The canonical SMILES for (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one is CC1=CC(=O)OC2CC3OC4C[C@@H](C)C5OC6CC7O[C@]8(C)C/C=C\C9OC%10CC%11OC(CC(C)C%12OCCO%12)CC(O)[C@]%11(C)OC%10CC9OC8C[C@]7(C)O[C@]6(C)CCC5OC4C[C@]3(C)OC12.
What is the InChIKey of (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one?
The InChIKey is PXMJJBXNBVRFRL-IWYHKUIOSA-N. The full InChI is InChI=1S/C52H76O15/c1-26-17-32-37(24-50(6)39(60-32)22-36-46(66-50)27(2)18-44(54)62-36)59-31-11-13-49(5)40(63-45(26)31)23-41-51(7,67-49)25-43-48(4,65-41)12-9-10-30-33(61-43)20-35-34(58-30)21-42-52(8,64-35)38(53)19-29(57-42)16-28(3)47-55-14-15-56-47/h9-10,18,26,28-43,45-47,53H,11-17,19-25H2,1-8H3/b10-9-/t26-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,45?,46?,48-,49-,50+,51+,52+/m1/s1.
What are the key properties of (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one?
(1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one has a molecular weight of 941.16 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,11S,21Z,24R,31R,44S)-14-[2-(1,3-dioxolan-2-yl)propyl]-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one is sourced from PubChem (CID 42628601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).