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

C30H46O9 — CID 66561730

IUPAC3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)[C@@]3(C)[C@H](O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H46O9/c1-15-23(33)24(34)25(35)26(38-15)39-18-12-17-5-8-28(3)20(29(17,4)21(31)13-18)7-9-27(2)19(6-10-30(27,28)36)16-11-22(32)37-14-16/h11,15,17-21,23-26,31,33-36H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1
InChIKeyBYZHHAMUYKNBDK-LVXAEUKBSA-N
MW550.69 g/mol
LogP1.82
Rot. Bonds3

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

3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 66561730) has the molecular formula C30H46O9 and a molecular weight of 550.69 g/mol. Its IUPAC name is 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID66561730
Molecular FormulaC30H46O9
Molecular Weight550.69 g/mol
Exact Mass550.31
IUPAC Name3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)[C@@]3(C)[C@H](O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H46O9/c1-15-23(33)24(34)25(35)26(38-15)39-18-12-17-5-8-28(3)20(29(17,4)21(31)13-18)7-9-27(2)19(6-10-30(27,28)36)16-11-22(32)37-14-16/h11,15,17-21,23-26,31,33-36H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1
InChIKeyBYZHHAMUYKNBDK-LVXAEUKBSA-N
XLogP1.82
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 66561730) is 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]54O)[C@@]3(C)[C@H](O)C2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is BYZHHAMUYKNBDK-LVXAEUKBSA-N. The full InChI is InChI=1S/C30H46O9/c1-15-23(33)24(34)25(35)26(38-15)39-18-12-17-5-8-28(3)20(29(17,4)21(31)13-18)7-9-27(2)19(6-10-30(27,28)36)16-11-22(32)37-14-16/h11,15,17-21,23-26,31,33-36H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1.
What are the key properties of 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 550.69 g/mol, XLogP of 1.82, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,5R,8R,9R,10S,13R,14R,17R)-1,14-dihydroxy-8,10,13-trimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 66561730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).