[(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C38H62O12 — CID 163059737

IUPAC[(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]2(C)[C@@H]1[C@](C)(O)C(=O)CCC(C)(C)O
InChIInChI=1S/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3/t21-,22-,23-,24-,25+,27+,28+,29+,30+,31-,32-,35-,36+,37-,38+/m0/s1
InChIKeyVJWYQRXPCZNDKS-AWYFTLOLSA-N
MW710.90 g/mol
LogP2.16
Rot. Bonds9

About [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 163059737) has the molecular formula C38H62O12 and a molecular weight of 710.90 g/mol. Its IUPAC name is [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID163059737
Molecular FormulaC38H62O12
Molecular Weight710.90 g/mol
Exact Mass710.42
IUPAC Name[(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]2(C)[C@@H]1[C@](C)(O)C(=O)CCC(C)(C)O
InChIInChI=1S/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3/t21-,22-,23-,24-,25+,27+,28+,29+,30+,31-,32-,35-,36+,37-,38+/m0/s1
InChIKeyVJWYQRXPCZNDKS-AWYFTLOLSA-N
XLogP2.16
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 52.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[6-[[17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate
CID 163023206
[(6R)-6-[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162908671
[(6R)-6-[(2S,3S,8R,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 162924140
17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 23900089
[(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 163023761
(2S,3R,8R,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162970705
(8S,9R,10R,13R,14S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 102276757
[(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 71555309
[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate
CID 71561280
2-[[3,12-dihydroxy-17-(6-hydroxy-6-methylhept-1-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162819287
(4R,5S,6S)-2,4,5-trihydroxy-2-methyl-6-[(3S,8R,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
CID 10605422
(3R,4R,6S)-2-methyl-6-[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
CID 162344875

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 163059737) is [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]2(C)[C@@H]1[C@](C)(O)C(=O)CCC(C)(C)O.
What is the InChIKey of [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is VJWYQRXPCZNDKS-AWYFTLOLSA-N. The full InChI is InChI=1S/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3/t21-,22-,23-,24-,25+,27+,28+,29+,30+,31-,32-,35-,36+,37-,38+/m0/s1.
What are the key properties of [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
[(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 710.90 g/mol, XLogP of 2.16, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,8R,9R,10R,13R,14S,16S,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 163059737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).