acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde

C26H42O12 — CID 146037500

IUPACacetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@](O)(C=O)[C@@](O)(C1)[C@@H](O)C(=O)[C@]32O
InChIInChI=1S/C20H30O6.3C2H4O2/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26;3*1-2(3)4/h11-13,22,24-26H,4-10H2,1-3H3;3*1H3,(H,3,4)/t12-,13+,16-,17-,18+,19-,20-;;;/m1.../s1
InChIKeyFKHNGXFTCGVWEI-ZYCQFVOLSA-N
MW546.61 g/mol
LogP1.00
Rot. Bonds1

About acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde

acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde (PubChem CID 146037500) has the molecular formula C26H42O12 and a molecular weight of 546.61 g/mol. Its IUPAC name is acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde.

Molecular Properties

Compound Nameacetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde
PubChem CID146037500
Molecular FormulaC26H42O12
Molecular Weight546.61 g/mol
Exact Mass546.27
IUPAC Nameacetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@](O)(C=O)[C@@](O)(C1)[C@@H](O)C(=O)[C@]32O
InChIInChI=1S/C20H30O6.3C2H4O2/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26;3*1-2(3)4/h11-13,22,24-26H,4-10H2,1-3H3;3*1H3,(H,3,4)/t12-,13+,16-,17-,18+,19-,20-;;;/m1.../s1
InChIKeyFKHNGXFTCGVWEI-ZYCQFVOLSA-N
XLogP1.00
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 51.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde with MolForge

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Related Compounds

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(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
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2-hydroxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 155249953
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 14219437
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
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CID 162979749
(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 46218502
2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one
CID 123929655
(1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one
CID 98136961
(1S,2S,7S,10R,11S,12R)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-ol
CID 7002179
(4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 123896937
[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
CID 102118234

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde?
The IUPAC name of acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde (CID 146037500) is acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde.
What is the SMILES notation for acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde?
The canonical SMILES for acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde is CC(=O)O.CC(=O)O.CC(=O)O.CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@](O)(C=O)[C@@](O)(C1)[C@@H](O)C(=O)[C@]32O.
What is the InChIKey of acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde?
The InChIKey is FKHNGXFTCGVWEI-ZYCQFVOLSA-N. The full InChI is InChI=1S/C20H30O6.3C2H4O2/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26;3*1-2(3)4/h11-13,22,24-26H,4-10H2,1-3H3;3*1H3,(H,3,4)/t12-,13+,16-,17-,18+,19-,20-;;;/m1.../s1.
What are the key properties of acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde?
acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde has a molecular weight of 546.61 g/mol, XLogP of 1.00, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde is sourced from PubChem (CID 146037500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).