(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

C25H30O7 — CID 163093312

IUPAC(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
SMILESC[C@]12CC[C@@H]3[C@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C25H30O7/c1-22-7-4-17-18(25(22,28)9-6-16(22)14-2-3-20(27)29-12-14)5-8-23-11-15-10-19(24(17,23)13-26)31-21(30-15)32-23/h2-3,12-13,15-19,21,28H,4-11H2,1H3/t15-,16+,17+,18-,19+,21+,22+,23-,24-,25-/m0/s1
InChIKeyJOXNMSMDEQEGKG-ZLTLVLKLSA-N
MW442.51 g/mol
LogP2.89
Rot. Bonds2

About (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde (PubChem CID 163093312) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde.

Molecular Properties

Compound Name(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
PubChem CID163093312
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
SMILESC[C@]12CC[C@@H]3[C@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C25H30O7/c1-22-7-4-17-18(25(22,28)9-6-16(22)14-2-3-20(27)29-12-14)5-8-23-11-15-10-19(24(17,23)13-26)31-21(30-15)32-23/h2-3,12-13,15-19,21,28H,4-11H2,1H3/t15-,16+,17+,18-,19+,21+,22+,23-,24-,25-/m0/s1
InChIKeyJOXNMSMDEQEGKG-ZLTLVLKLSA-N
XLogP2.89
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde with MolForge

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Related Compounds

(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
CID 162930230
5-(5-hydroxy-9,13,16-trimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl)pyran-2-one
CID 4281913
(1S,4R,5S,8S,9R,11R,12S,13R,14R,16S,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
CID 157396986
[5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate
CID 162899630
5-[(3S,5S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 10120
5-[(5S,10R,13R,14S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 146158965
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;hydrate
CID 139053380
5-[5,11-dihydroxy-13-(hydroxymethyl)-9,16-dimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl]pyran-2-one
CID 162939550
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 126496652
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90009823
[5-acetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3905012
(3S,8R,9S,10S,13R,14R,17S)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 99573846

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde?
The IUPAC name of (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde (CID 163093312) is (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde.
What is the SMILES notation for (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde?
The canonical SMILES for (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde is C[C@]12CC[C@@H]3[C@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@@H](O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1.
What is the InChIKey of (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde?
The InChIKey is JOXNMSMDEQEGKG-ZLTLVLKLSA-N. The full InChI is InChI=1S/C25H30O7/c1-22-7-4-17-18(25(22,28)9-6-16(22)14-2-3-20(27)29-12-14)5-8-23-11-15-10-19(24(17,23)13-26)31-21(30-15)32-23/h2-3,12-13,15-19,21,28H,4-11H2,1H3/t15-,16+,17+,18-,19+,21+,22+,23-,24-,25-/m0/s1.
What are the key properties of (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde?
(1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde has a molecular weight of 442.51 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,8R,9R,12R,13R,14R,16R,18S)-5-hydroxy-9-methyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde is sourced from PubChem (CID 163093312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).