3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H45NO7 — CID 121430356

IUPAC3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESCC1O[C@@H](O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H](O)C(O)[C@H]1N
InChIInChI=1S/C29H45NO7/c1-15-23(30)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(31)35-14-16/h12,15,17-21,23-26,32-34H,4-11,13-14,30H2,1-3H3/t15?,17-,18+,19-,20?,21-,23+,24?,25+,26+,27?,28?,29+/m1/s1
InChIKeyIDPDVBWYOPBDLZ-IRQFDUIQSA-N
MW519.68 g/mol
LogP2.42
Rot. Bonds3

About 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 121430356) has the molecular formula C29H45NO7 and a molecular weight of 519.68 g/mol. Its IUPAC name is 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID121430356
Molecular FormulaC29H45NO7
Molecular Weight519.68 g/mol
Exact Mass519.32
IUPAC Name3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESCC1O[C@@H](O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H](O)C(O)[C@H]1N
InChIInChI=1S/C29H45NO7/c1-15-23(30)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(31)35-14-16/h12,15,17-21,23-26,32-34H,4-11,13-14,30H2,1-3H3/t15?,17-,18+,19-,20?,21-,23+,24?,25+,26+,27?,28?,29+/m1/s1
InChIKeyIDPDVBWYOPBDLZ-IRQFDUIQSA-N
XLogP2.42
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one with MolForge

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Related Compounds

3-[(3S,5R,8R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 121430352
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162973899
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 56665364
3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 121430425
3-[(5R,8R,9S,10S,13R,14S,17S)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 154790388
3-[(3R,5R,8R,9S,10S,13R,14R,17R)-3-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99566516
3-[(3S,5R,10S,13R,14S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 6325753
3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70641056
3-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162889328
3-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124904012
3-[(3S,5S,8R,14S,17R)-3-[(3S,4S)-4-[[(4S,5R)-5-[[(4S,5R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 121432043
3-[(3S,10S,13R,14S)-3-[(2R,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 23304436

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 121430356) is 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CC1O[C@@H](O[C@H]2CCC3(C)C4CCC5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H](O)C(O)[C@H]1N.
What is the InChIKey of 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is IDPDVBWYOPBDLZ-IRQFDUIQSA-N. The full InChI is InChI=1S/C29H45NO7/c1-15-23(30)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(31)35-14-16/h12,15,17-21,23-26,32-34H,4-11,13-14,30H2,1-3H3/t15?,17-,18+,19-,20?,21-,23+,24?,25+,26+,27?,28?,29+/m1/s1.
What are the key properties of 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 519.68 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,8R,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 121430356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).