(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde

C24H28O7 — CID 129024391

IUPAC(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
SMILESC=C1C(=O)C23C4CC[C@@H]1[C@H]2OC(C)(C)OC31OC[C@]42C(=O)C(C=O)=CC(C)(C)[C@H]2C1O
InChIInChI=1S/C24H28O7/c1-11-13-6-7-14-22-10-29-24(23(14,16(11)26)19(13)30-21(4,5)31-24)18(28)15(22)20(2,3)8-12(9-25)17(22)27/h8-9,13-15,18-19,28H,1,6-7,10H2,2-5H3/t13-,14?,15+,18?,19+,22-,23?,24?/m0/s1
InChIKeyHPUOGVCKEJYHNB-CEVLEOBFSA-N
MW428.48 g/mol
LogP1.73
Rot. Bonds1

About (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde

(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde (PubChem CID 129024391) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
PubChem CID129024391
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
SMILESC=C1C(=O)C23C4CC[C@@H]1[C@H]2OC(C)(C)OC31OC[C@]42C(=O)C(C=O)=CC(C)(C)[C@H]2C1O
InChIInChI=1S/C24H28O7/c1-11-13-6-7-14-22-10-29-24(23(14,16(11)26)19(13)30-21(4,5)31-24)18(28)15(22)20(2,3)8-12(9-25)17(22)27/h8-9,13-15,18-19,28H,1,6-7,10H2,2-5H3/t13-,14?,15+,18?,19+,22-,23?,24?/m0/s1
InChIKeyHPUOGVCKEJYHNB-CEVLEOBFSA-N
XLogP1.73
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 121262643
(1R,2S,5S,8R,9R,14S,15R,19S)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-19-(5-phenyl-1,2-dihydrotriazol-3-yl)-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-en-7-one
CID 129024698
(1S,2S,5S,8R,9R,14S,15R,18S,19S)-18-[4-(4-tert-butylphenyl)triazol-1-yl]-14,19-dihydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one
CID 121262600
(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
CID 121262669
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,5S,8R,9R,13R,14S,15R,19S)-19-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7-oxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-yl]oxy]oxan-3-yl] acetate
CID 101199245
(1S,4R,9S,14R,15S,16S,20R,21R,24S,27S)-15-hydroxy-13,13,18-trimethyl-18-methyl-23-methylidene-3,5,17,19,29-pentaoxaoctacyclo[14.11.2.01,14.02,11.04,9.016,21.020,24.021,27]nonacos-2(11)-en-22-one
CID 162090884
(1S,2S,5S,6R,11S,12R,13S,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307705
(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307658
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141
14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 123572479
(1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one
CID 44631457
(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol
CID 56926395

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde?
The IUPAC name of (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde (CID 129024391) is (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde.
What is the SMILES notation for (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde?
The canonical SMILES for (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde is C=C1C(=O)C23C4CC[C@@H]1[C@H]2OC(C)(C)OC31OC[C@]42C(=O)C(C=O)=CC(C)(C)[C@H]2C1O.
What is the InChIKey of (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde?
The InChIKey is HPUOGVCKEJYHNB-CEVLEOBFSA-N. The full InChI is InChI=1S/C24H28O7/c1-11-13-6-7-14-22-10-29-24(23(14,16(11)26)19(13)30-21(4,5)31-24)18(28)15(22)20(2,3)8-12(9-25)17(22)27/h8-9,13-15,18-19,28H,1,6-7,10H2,2-5H3/t13-,14?,15+,18?,19+,22-,23?,24?/m0/s1.
What are the key properties of (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde?
(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde has a molecular weight of 428.48 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde is sourced from PubChem (CID 129024391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).