(3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C36H52O15 — CID 162934690

About (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

(3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 162934690) has the molecular formula C36H52O15 and a molecular weight of 724.80 g/mol. Its IUPAC name is (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 162934690
• Molecular Formula: C36H52O15
• Molecular Weight: 724.80 g/mol
• Exact Mass: 724.33
• IUPAC Name: (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22-,23-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36-/m0/s1
• InChIKey: DCSLTSSPIJWEJN-IHOLARLGSA-N
• XLogP: -0.79
• TPSA: 246.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.80
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The IUPAC name of (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 162934690) is (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

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

The canonical SMILES for (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is DCSLTSSPIJWEJN-IHOLARLGSA-N. The full InChI is InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22-,23-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36-/m0/s1.

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

(3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 724.80 g/mol, XLogP of -0.79, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8S,9S,10R,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 162934690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).