(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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

C29H42O10 — CID 58559692

About (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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

(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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 (PubChem CID 58559692) has the molecular formula C29H42O10 and a molecular weight of 550.65 g/mol. Its IUPAC name is (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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.

Molecular Properties

• Compound Name: (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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
• PubChem CID: 58559692
• Molecular Formula: C29H42O10
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.28
• IUPAC Name: (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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
• SMILES: CO[C@H]1O[C@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C29H42O10/c1-16-23(32)24(35-3)39-25(37-16)38-18-4-9-27(15-30)20-5-8-26(2)19(17-12-22(31)36-14-17)7-11-29(26,34)21(20)6-10-28(27,33)13-18/h12,15-16,18-21,23-25,32-34H,4-11,13-14H2,1-3H3/t16-,18+,19-,20?,21?,23-,24+,25+,26-,27+,28+,29+/m1/s1
• InChIKey: OUXMHDRUGHGSLQ-FXELFDSDSA-N
• XLogP: 1.97
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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?

The IUPAC name of (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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 (CID 58559692) is (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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.

What is the SMILES notation for (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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?

The canonical SMILES for (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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 is CO[C@H]1O[C@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)O[C@H](C)[C@H]1O.

What is the InChIKey of (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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?

The InChIKey is OUXMHDRUGHGSLQ-FXELFDSDSA-N. The full InChI is InChI=1S/C29H42O10/c1-16-23(32)24(35-3)39-25(37-16)38-18-4-9-27(15-30)20-5-8-26(2)19(17-12-22(31)36-14-17)7-11-29(26,34)21(20)6-10-28(27,33)13-18/h12,15-16,18-21,23-25,32-34H,4-11,13-14H2,1-3H3/t16-,18+,19-,20?,21?,23-,24+,25+,26-,27+,28+,29+/m1/s1.

What are the key properties of (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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?

(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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 has a molecular weight of 550.65 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-1,3-dioxan-2-yl]oxy]-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 is sourced from PubChem (CID 58559692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).