methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C27H42O7 — CID 91884937

IUPACmethyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C(O)C4CC(O)CC[C@]4(C)[C@H]3CC(OC(C)=O)[C@]12C
InChIInChI=1S/C27H42O7/c1-14(6-9-22(30)33-5)17-7-8-18-23-19(13-21(27(17,18)4)34-15(2)28)26(3)11-10-16(29)12-20(26)24(31)25(23)32/h14,16-21,23-24,29,31H,6-13H2,1-5H3/t14-,16?,17-,18+,19+,20?,21?,23+,24?,26-,27-/m1/s1
InChIKeySUTLWFUELCOTMI-YUNQBLNXSA-N
MW478.63 g/mol
LogP3.29
Rot. Bonds5

About methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91884937) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID91884937
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Namemethyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C(O)C4CC(O)CC[C@]4(C)[C@H]3CC(OC(C)=O)[C@]12C
InChIInChI=1S/C27H42O7/c1-14(6-9-22(30)33-5)17-7-8-18-23-19(13-21(27(17,18)4)34-15(2)28)26(3)11-10-16(29)12-20(26)24(31)25(23)32/h14,16-21,23-24,29,31H,6-13H2,1-5H3/t14-,16?,17-,18+,19+,20?,21?,23+,24?,26-,27-/m1/s1
InChIKeySUTLWFUELCOTMI-YUNQBLNXSA-N
XLogP3.29
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,6S,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138958086
methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922205
methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922202
ethyl (4S)-4-[(3R,5R,6R,8S,9R,10R,12S,13R,14S,17R)-3,12-diacetyloxy-6-bromo-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 162877791
ethyl (4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13S,14R,17S)-3,12-diacetyloxy-6-bromo-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031744
ethyl (4S)-4-[(3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-6-bromo-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99566117
methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11327989
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
methyl 4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 137365091
ethyl (4S)-4-[(3R,5R,6R,7S,8R,9R,10R,12S,13R,14R,17R)-12-acetyloxy-6-bromo-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124916571
methyl (4R)-4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 137365090
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 91884937) is methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C(O)C4CC(O)CC[C@]4(C)[C@H]3CC(OC(C)=O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is SUTLWFUELCOTMI-YUNQBLNXSA-N. The full InChI is InChI=1S/C27H42O7/c1-14(6-9-22(30)33-5)17-7-8-18-23-19(13-21(27(17,18)4)34-15(2)28)26(3)11-10-16(29)12-20(26)24(31)25(23)32/h14,16-21,23-24,29,31H,6-13H2,1-5H3/t14-,16?,17-,18+,19+,20?,21?,23+,24?,26-,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 478.63 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91884937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).