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

C31H45NO6 — CID 147724076

IUPAC[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate
SMILESC[C@]12CC[C@H](COC(=O)CN3CCOCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C31H45NO6/c1-29-10-7-21(19-37-28(34)18-32-13-15-36-16-14-32)17-23(29)4-5-26-25(29)8-11-30(2)24(9-12-31(26,30)35)22-3-6-27(33)38-20-22/h3,6,20-21,23-26,35H,4-5,7-19H2,1-2H3/t21-,23+,24+,25-,26+,29-,30+,31-/m0/s1
InChIKeyGXDBSICEOJTDGC-HDUGZAKHSA-N
MW527.70 g/mol
LogP4.37
Rot. Bonds5

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

[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate (PubChem CID 147724076) has the molecular formula C31H45NO6 and a molecular weight of 527.70 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate
PubChem CID147724076
Molecular FormulaC31H45NO6
Molecular Weight527.70 g/mol
Exact Mass527.32
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate
SMILESC[C@]12CC[C@H](COC(=O)CN3CCOCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C31H45NO6/c1-29-10-7-21(19-37-28(34)18-32-13-15-36-16-14-32)17-23(29)4-5-26-25(29)8-11-30(2)24(9-12-31(26,30)35)22-3-6-27(33)38-20-22/h3,6,20-21,23-26,35H,4-5,7-19H2,1-2H3/t21-,23+,24+,25-,26+,29-,30+,31-/m0/s1
InChIKeyGXDBSICEOJTDGC-HDUGZAKHSA-N
XLogP4.37
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate (CID 147724076) is [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate is C[C@]12CC[C@H](COC(=O)CN3CCOCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate?
The InChIKey is GXDBSICEOJTDGC-HDUGZAKHSA-N. The full InChI is InChI=1S/C31H45NO6/c1-29-10-7-21(19-37-28(34)18-32-13-15-36-16-14-32)17-23(29)4-5-26-25(29)8-11-30(2)24(9-12-31(26,30)35)22-3-6-27(33)38-20-22/h3,6,20-21,23-26,35H,4-5,7-19H2,1-2H3/t21-,23+,24+,25-,26+,29-,30+,31-/m0/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate?
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate has a molecular weight of 527.70 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate is sourced from PubChem (CID 147724076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).