(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

C24H34O7 — CID 132532223

IUPAC(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
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2[C@H]1CCC(=O)OC1
InChIInChI=1S/C24H34O7/c1-22-9-17(27)21-16(4-3-14-8-15(26)6-7-23(14,21)12-25)24(22,30)10-18(28)20(22)13-2-5-19(29)31-11-13/h8,12-13,15-18,20-21,26-28,30H,2-7,9-11H2,1H3/t13-,15-,16+,17+,18-,20-,21+,22+,23+,24-/m0/s1
InChIKeyXMVUXWFWNHIWSG-SQINYQTPSA-N
MW434.53 g/mol
LogP1.12
Rot. Bonds2

About (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

(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 (PubChem CID 132532223) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132532223
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name(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
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2[C@H]1CCC(=O)OC1
InChIInChI=1S/C24H34O7/c1-22-9-17(27)21-16(4-3-14-8-15(26)6-7-23(14,21)12-25)24(22,30)10-18(28)20(22)13-2-5-19(29)31-11-13/h8,12-13,15-18,20-21,26-28,30H,2-7,9-11H2,1H3/t13-,15-,16+,17+,18-,20-,21+,22+,23+,24-/m0/s1
InChIKeyXMVUXWFWNHIWSG-SQINYQTPSA-N
XLogP1.12
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(3S,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 54168069
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
[(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate
CID 10415820
(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70987738
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 26765
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 57363650
(4R)-4-[(1R,3S,5R,8S,9R,10R,11S,13R,14R,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 6603809
(4R)-4-[(1S,3S,5R,8S,9R,10R,11S,13R,14S,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 125041218

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2[C@H]1CCC(=O)OC1.
What is the InChIKey of (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?
The InChIKey is XMVUXWFWNHIWSG-SQINYQTPSA-N. The full InChI is InChI=1S/C24H34O7/c1-22-9-17(27)21-16(4-3-14-8-15(26)6-7-23(14,21)12-25)24(22,30)10-18(28)20(22)13-2-5-19(29)31-11-13/h8,12-13,15-18,20-21,26-28,30H,2-7,9-11H2,1H3/t13-,15-,16+,17+,18-,20-,21+,22+,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.53 g/mol, XLogP of 1.12, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132532223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).