methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate

C27H47NO5 — CID 174360788

IUPACmethyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate
SMILESCOC(=O)[C@H]1CC[C@@]2(N)[C@@H]3CC[C@@H]4C[C@@H]([C@@H]5CC[C@@H](O)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C.O
InChIInChI=1S/C27H45NO4.H2O/c1-16-22(29)7-8-23(32-16)17-9-12-25(2)18(15-17)5-6-20-19(25)10-13-26(3)21(24(30)31-4)11-14-27(20,26)28;/h16-23,29H,5-15,28H2,1-4H3;1H2/t16-,17-,18+,19-,20+,21+,22+,23-,25-,26+,27+;/m0./s1
InChIKeyDDNDLBBEBOMUNL-YCSKCOQQSA-N
MW465.68 g/mol
LogP3.62
Rot. Bonds2

About methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate

methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate (PubChem CID 174360788) has the molecular formula C27H47NO5 and a molecular weight of 465.68 g/mol. Its IUPAC name is methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate
PubChem CID174360788
Molecular FormulaC27H47NO5
Molecular Weight465.68 g/mol
Exact Mass465.35
IUPAC Namemethyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate
SMILESCOC(=O)[C@H]1CC[C@@]2(N)[C@@H]3CC[C@@H]4C[C@@H]([C@@H]5CC[C@@H](O)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C.O
InChIInChI=1S/C27H45NO4.H2O/c1-16-22(29)7-8-23(32-16)17-9-12-25(2)18(15-17)5-6-20-19(25)10-13-26(3)21(24(30)31-4)11-14-27(20,26)28;/h16-23,29H,5-15,28H2,1-4H3;1H2/t16-,17-,18+,19-,20+,21+,22+,23-,25-,26+,27+;/m0./s1
InChIKeyDDNDLBBEBOMUNL-YCSKCOQQSA-N
XLogP3.62
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate?
The IUPAC name of methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate (CID 174360788) is methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate.
What is the SMILES notation for methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate?
The canonical SMILES for methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate is COC(=O)[C@H]1CC[C@@]2(N)[C@@H]3CC[C@@H]4C[C@@H]([C@@H]5CC[C@@H](O)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C.O.
What is the InChIKey of methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate?
The InChIKey is DDNDLBBEBOMUNL-YCSKCOQQSA-N. The full InChI is InChI=1S/C27H45NO4.H2O/c1-16-22(29)7-8-23(32-16)17-9-12-25(2)18(15-17)5-6-20-19(25)10-13-26(3)21(24(30)31-4)11-14-27(20,26)28;/h16-23,29H,5-15,28H2,1-4H3;1H2/t16-,17-,18+,19-,20+,21+,22+,23-,25-,26+,27+;/m0./s1.
What are the key properties of methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate?
methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate has a molecular weight of 465.68 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate is sourced from PubChem (CID 174360788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).