(5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate

C29H44O10 — CID 171036116

About (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate

(5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate (PubChem CID 171036116) has the molecular formula C29H44O10 and a molecular weight of 552.66 g/mol. Its IUPAC name is (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate.

Molecular Properties

• Compound Name: (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate
• PubChem CID: 171036116
• Molecular Formula: C29H44O10
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.29
• IUPAC Name: (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate
• SMILES: CC1OC(OC2CC[C@]3(C=O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)CC(O)C1O.O
• InChI: InChI=1S/C29H42O9.H2O/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18;/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3;1H2/t16?,18?,19?,20?,21?,22?,24?,25?,26-,27+,28+,29+;/m1./s1
• InChIKey: ZVSUKPQPBNBIII-FYOFGMFESA-N
• XLogP: 0.95
• TPSA: 174.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate?

The IUPAC name of (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate (CID 171036116) is (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate.

What is the SMILES notation for (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate?

The canonical SMILES for (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate is CC1OC(OC2CC[C@]3(C=O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)CC(O)C1O.O.

What is the InChIKey of (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate?

The InChIKey is ZVSUKPQPBNBIII-FYOFGMFESA-N. The full InChI is InChI=1S/C29H42O9.H2O/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18;/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3;1H2/t16?,18?,19?,20?,21?,22?,24?,25?,26-,27+,28+,29+;/m1./s1.

What are the key properties of (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate?

(5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate has a molecular weight of 552.66 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10S,13R,14S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;hydrate is sourced from PubChem (CID 171036116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).