[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate

C32H44O11 — CID 71574130

IUPAC[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O[C@@H]5O[C@H](C)C[C@H]6OCO[C@@H]56)CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChIInChI=1S/C32H44O11/c1-17-10-23-27(40-16-39-23)28(41-17)43-20-4-8-30(15-33)21-5-7-29(3)26(19-11-25(35)38-14-19)24(42-18(2)34)13-32(29,37)22(21)6-9-31(30,36)12-20/h11,15,17,20-24,26-28,36-37H,4-10,12-14,16H2,1-3H3/t17-,20+,21+,22-,23-,24+,26+,27-,28+,29-,30+,31+,32+/m1/s1
InChIKeyLFMGNNRVNLFZQM-ZGOBPAGKSA-N
MW604.69 g/mol
LogP2.34
Rot. Bonds5

About [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate

[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate (PubChem CID 71574130) has the molecular formula C32H44O11 and a molecular weight of 604.69 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate
PubChem CID71574130
Molecular FormulaC32H44O11
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O[C@@H]5O[C@H](C)C[C@H]6OCO[C@@H]56)CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChIInChI=1S/C32H44O11/c1-17-10-23-27(40-16-39-23)28(41-17)43-20-4-8-30(15-33)21-5-7-29(3)26(19-11-25(35)38-14-19)24(42-18(2)34)13-32(29,37)22(21)6-9-31(30,36)12-20/h11,15,17,20-24,26-28,36-37H,4-10,12-14,16H2,1-3H3/t17-,20+,21+,22-,23-,24+,26+,27-,28+,29-,30+,31+,32+/m1/s1
InChIKeyLFMGNNRVNLFZQM-ZGOBPAGKSA-N
XLogP2.34
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(3S,5R,8R,9S,10S,13R,14S,17R)-10-formyl-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]phenanthren-3-yl] acetate
CID 90473958
[(3R,5R,8S,9R,10S,13R,14S,17S)-10-formyl-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]phenanthren-3-yl] acetate
CID 124919602
[(2R,3R,4S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-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]phenanthren-3-yl]oxy]-2-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
CID 100929629
[(2R,3R,4R,5R,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-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]phenanthren-3-yl]oxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate
CID 125028957
(1R,2S,5S,6S,9R,12S,13S,16S,18S)-16-[[(3aR,4S,6S,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,18-dihydroxy-2'-oxospiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-13-carbaldehyde
CID 162988458
[(2S,3S,4S,6S)-6-[[(3S,5R,8S,9R,10S,13R,14S,17S)-10-formyl-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]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
CID 124922955
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13370866
[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99568674
5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 2862
[(3S,5R,10S,13R,14S,16S)-3-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 12537
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 15558303
[(2R,3R,4S,6R)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-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]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
CID 162920926

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate (CID 71574130) is [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O[C@@H]5O[C@H](C)C[C@H]6OCO[C@@H]56)CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate?
The InChIKey is LFMGNNRVNLFZQM-ZGOBPAGKSA-N. The full InChI is InChI=1S/C32H44O11/c1-17-10-23-27(40-16-39-23)28(41-17)43-20-4-8-30(15-33)21-5-7-29(3)26(19-11-25(35)38-14-19)24(42-18(2)34)13-32(29,37)22(21)6-9-31(30,36)12-20/h11,15,17,20-24,26-28,36-37H,4-10,12-14,16H2,1-3H3/t17-,20+,21+,22-,23-,24+,26+,27-,28+,29-,30+,31+,32+/m1/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate?
[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate has a molecular weight of 604.69 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10-formyl-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]phenanthren-16-yl] acetate is sourced from PubChem (CID 71574130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).