tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol

C49H66O11 — CID 139194397

IUPACtris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CC[C@@H]1c2cc(c(OC)cc2O)[C@H](CC)c2cc(c(OC)cc2O)[C@H](CC)c2cc(c(OC)cc2O)[C@H](CC)c2cc1c(OC)cc2O
InChIInChI=1S/C40H48O8.3C3H6O/c1-9-21-25-13-30(38(46-6)17-33(25)41)23(11-3)27-15-32(40(48-8)19-35(27)43)24(12-4)28-16-31(39(47-7)20-36(28)44)22(10-2)26-14-29(21)37(45-5)18-34(26)42;3*1-3(2)4/h13-24,41-44H,9-12H2,1-8H3;3*1-2H3/t21-,22-,23-,24-;;;/m1.../s1
InChIKeyPYDQOVIZXXYESW-KFMKQTIHSA-N
MW831.06 g/mol
LogP10.81
Rot. Bonds8

About tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol

tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol (PubChem CID 139194397) has the molecular formula C49H66O11 and a molecular weight of 831.06 g/mol. Its IUPAC name is tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol.

Molecular Properties

Compound Nametris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol
PubChem CID139194397
Molecular FormulaC49H66O11
Molecular Weight831.06 g/mol
Exact Mass830.46
IUPAC Nametris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CC[C@@H]1c2cc(c(OC)cc2O)[C@H](CC)c2cc(c(OC)cc2O)[C@H](CC)c2cc(c(OC)cc2O)[C@H](CC)c2cc1c(OC)cc2O
InChIInChI=1S/C40H48O8.3C3H6O/c1-9-21-25-13-30(38(46-6)17-33(25)41)23(11-3)27-15-32(40(48-8)19-35(27)43)24(12-4)28-16-31(39(47-7)20-36(28)44)22(10-2)26-14-29(21)37(45-5)18-34(26)42;3*1-3(2)4/h13-24,41-44H,9-12H2,1-8H3;3*1-2H3/t21-,22-,23-,24-;;;/m1.../s1
InChIKeyPYDQOVIZXXYESW-KFMKQTIHSA-N
XLogP10.81
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.06
LogP ≤ 510.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,20S)-8,14,20-triethyl-4,6,10,12,16,18,22,24-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-2-amine
CID 129083758
(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate
CID 102378898
(2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol
CID 71614370
2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
CID 141381031
(2R,8R,14R,20R)-4,10,16,22-tetrakis[(4-bromophenyl)methoxy]-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene
CID 139198252
[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl] 2-chloroacetate
CID 139082284
5-ethyl-7-methoxy-4-methyl-5H-2,3-benzodiazepin-8-ol
CID 151854113
1-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 84693978
N-(5-acetyl-4-hydroxy-2-methoxyphenyl)acetamide
CID 121366040
5-methoxybenzene-1,2,4-triol
CID 20551665
2,5-diethyl-4-methoxyphenol
CID 162375149
1-(5-ethyl-2-hydroxy-3-methoxyphenyl)propan-2-one
CID 84676009

Frequently Asked Questions

What is the IUPAC name of tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol?
The IUPAC name of tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol (CID 139194397) is tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol.
What is the SMILES notation for tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol?
The canonical SMILES for tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol is CC(C)=O.CC(C)=O.CC(C)=O.CC[C@@H]1c2cc(c(OC)cc2O)[C@H](CC)c2cc(c(OC)cc2O)[C@H](CC)c2cc(c(OC)cc2O)[C@H](CC)c2cc1c(OC)cc2O.
What is the InChIKey of tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol?
The InChIKey is PYDQOVIZXXYESW-KFMKQTIHSA-N. The full InChI is InChI=1S/C40H48O8.3C3H6O/c1-9-21-25-13-30(38(46-6)17-33(25)41)23(11-3)27-15-32(40(48-8)19-35(27)43)24(12-4)28-16-31(39(47-7)20-36(28)44)22(10-2)26-14-29(21)37(45-5)18-34(26)42;3*1-3(2)4/h13-24,41-44H,9-12H2,1-8H3;3*1-2H3/t21-,22-,23-,24-;;;/m1.../s1.
What are the key properties of tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol?
tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol has a molecular weight of 831.06 g/mol, XLogP of 10.81, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(propan-2-one);(2R,8R,14R,20R)-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol is sourced from PubChem (CID 139194397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).