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

C30H42O5 — CID 10116829

IUPACmethyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate
SMILESCOC(=O)c1cc(CCC[C@@H]2C[C@H]3CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)ccc1O
InChIInChI=1S/C30H42O5/c1-29-13-11-21(31)17-20(29)16-19(27-23-8-10-26(33)30(23,2)14-12-24(27)29)6-4-5-18-7-9-25(32)22(15-18)28(34)35-3/h7,9,15,19-20,23-24,26-27,32-33H,4-6,8,10-14,16-17H2,1-3H3/t19-,20+,23+,24+,26+,27+,29+,30+/m1/s1
InChIKeyDSHWBQAUJIOBQB-WGKKFBHESA-N
MW482.66 g/mol
LogP5.70
Rot. Bonds5

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

methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate (PubChem CID 10116829) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate
PubChem CID10116829
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Namemethyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate
SMILESCOC(=O)c1cc(CCC[C@@H]2C[C@H]3CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)ccc1O
InChIInChI=1S/C30H42O5/c1-29-13-11-21(31)17-20(29)16-19(27-23-8-10-26(33)30(23,2)14-12-24(27)29)6-4-5-18-7-9-25(32)22(15-18)28(34)35-3/h7,9,15,19-20,23-24,26-27,32-33H,4-6,8,10-14,16-17H2,1-3H3/t19-,20+,23+,24+,26+,27+,29+,30+/m1/s1
InChIKeyDSHWBQAUJIOBQB-WGKKFBHESA-N
XLogP5.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate (CID 10116829) is methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate is COC(=O)c1cc(CCC[C@@H]2C[C@H]3CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate?
The InChIKey is DSHWBQAUJIOBQB-WGKKFBHESA-N. The full InChI is InChI=1S/C30H42O5/c1-29-13-11-21(31)17-20(29)16-19(27-23-8-10-26(33)30(23,2)14-12-24(27)29)6-4-5-18-7-9-25(32)22(15-18)28(34)35-3/h7,9,15,19-20,23-24,26-27,32-33H,4-6,8,10-14,16-17H2,1-3H3/t19-,20+,23+,24+,26+,27+,29+,30+/m1/s1.
What are the key properties of methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate?
methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate has a molecular weight of 482.66 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[3-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]propyl]benzoate is sourced from PubChem (CID 10116829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).