[2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate

C45H62O7 — CID 123293121

IUPAC[2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C2C3OC45CCC6C7(C)CCC(O)C(C)(C)C7CCC6(C)C4(C)CC(O)C3(C1OC(=O)C=Cc1ccccc1)C5CC2(C)C
InChIInChI=1S/C45H62O7/c1-10-26(2)38(49)51-35-34-36-45(37(35)50-33(48)17-16-27-14-12-11-13-15-27)30(24-39(34,3)4)44(52-36)23-19-29-41(7)21-20-31(46)40(5,6)28(41)18-22-42(29,8)43(44,9)25-32(45)47/h10-17,28-32,34-37,46-47H,18-25H2,1-9H3
InChIKeyOFPOIDOUHRXSLP-UHFFFAOYSA-N
MW714.98 g/mol
LogP8.07
Rot. Bonds5

About [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate

[2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate (PubChem CID 123293121) has the molecular formula C45H62O7 and a molecular weight of 714.98 g/mol. Its IUPAC name is [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate
PubChem CID123293121
Molecular FormulaC45H62O7
Molecular Weight714.98 g/mol
Exact Mass714.45
IUPAC Name[2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C2C3OC45CCC6C7(C)CCC(O)C(C)(C)C7CCC6(C)C4(C)CC(O)C3(C1OC(=O)C=Cc1ccccc1)C5CC2(C)C
InChIInChI=1S/C45H62O7/c1-10-26(2)38(49)51-35-34-36-45(37(35)50-33(48)17-16-27-14-12-11-13-15-27)30(24-39(34,3)4)44(52-36)23-19-29-41(7)21-20-31(46)40(5,6)28(41)18-22-42(29,8)43(44,9)25-32(45)47/h10-17,28-32,34-37,46-47H,18-25H2,1-9H3
InChIKeyOFPOIDOUHRXSLP-UHFFFAOYSA-N
XLogP8.07
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.98
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate 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

(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 11159241
6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 72823919
(2S,3S,4S,5S,6S)-6-[(1R,2R,4S,5R,8S,10S,13S,14R,17S,18R,21R,22R,23S)-2-acetyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 102354532
[(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
CID 121458545
[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
CID 171156988
[(3R,4R,4aR,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate
CID 123946909
[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate
CID 11571099
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate
CID 123740764
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate
CID 162865983
[(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate
CID 124898875
[(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate
CID 124901121
[22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate
CID 78412475

Frequently Asked Questions

What is the IUPAC name of [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate?
The IUPAC name of [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate (CID 123293121) is [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C2C3OC45CCC6C7(C)CCC(O)C(C)(C)C7CCC6(C)C4(C)CC(O)C3(C1OC(=O)C=Cc1ccccc1)C5CC2(C)C.
What is the InChIKey of [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate?
The InChIKey is OFPOIDOUHRXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62O7/c1-10-26(2)38(49)51-35-34-36-45(37(35)50-33(48)17-16-27-14-12-11-13-15-27)30(24-39(34,3)4)44(52-36)23-19-29-41(7)21-20-31(46)40(5,6)28(41)18-22-42(29,8)43(44,9)25-32(45)47/h10-17,28-32,34-37,46-47H,18-25H2,1-9H3.
What are the key properties of [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate?
[2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate has a molecular weight of 714.98 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-23-(3-phenylprop-2-enoyloxy)-25-oxaheptacyclo[15.6.2.01,18.04,17.05,14.08,13.021,24]pentacosan-22-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 123293121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).