(3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

C24H30O6 — CID 162899354

IUPAC(3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@]12CC[C@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C24H30O6/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22,29)11-19(27)21(22)14-2-5-20(28)30-12-14/h2,5,10,12-13,16-19,21,26-27,29H,3-4,6-9,11H2,1H3/t16-,17+,18+,19+,21+,22-,23-,24+/m1/s1
InChIKeyZYCHLXSYANWBQR-YGLGQQESSA-N
MW414.50 g/mol
LogP2.31
Rot. Bonds2

About (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

(3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 162899354) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID162899354
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@]12CC[C@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C24H30O6/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22,29)11-19(27)21(22)14-2-5-20(28)30-12-14/h2,5,10,12-13,16-19,21,26-27,29H,3-4,6-9,11H2,1H3/t16-,17+,18+,19+,21+,22-,23-,24+/m1/s1
InChIKeyZYCHLXSYANWBQR-YGLGQQESSA-N
XLogP2.31
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde with MolForge

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Related Compounds

(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
(3S,8R,9S,10S,11R,13R,14S,16S,17R)-3,11,14,16-tetrahydroxy-13-methyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 132532223
(3S,5S,8R,9S,10R,13R,14S,16S,17R)-14,16-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 171119029
11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 162900640
5-[(3S,5S,9S,10S,13R,14S,16R,17R)-3,7,14,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 18293344
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 138469292
[(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 162846050
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
3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 172952635
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-[(13R,14S,17R)-14-hydroxy-3-imino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 89343760

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-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 162899354) is (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is C[C@]12CC[C@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2c1ccc(=O)oc1.
What is the InChIKey of (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is ZYCHLXSYANWBQR-YGLGQQESSA-N. The full InChI is InChI=1S/C24H30O6/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22,29)11-19(27)21(22)14-2-5-20(28)30-12-14/h2,5,10,12-13,16-19,21,26-27,29H,3-4,6-9,11H2,1H3/t16-,17+,18+,19+,21+,22-,23-,24+/m1/s1.
What are the key properties of (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
(3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 414.50 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 162899354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).