[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane

C62H110N4O10 — CID 158453339

About [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane

[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane (PubChem CID 158453339) has the molecular formula C62H110N4O10 and a molecular weight of 1071.58 g/mol. Its IUPAC name is [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane.

Molecular Properties

• Compound Name: [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane
• PubChem CID: 158453339
• Molecular Formula: C62H110N4O10
• Molecular Weight: 1071.58 g/mol
• Exact Mass: 1070.82
• IUPAC Name: [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane
• SMILES: C.C.CCOC(=O)ON=C(N)CC[C@@H](C)[C@H]1CCC2C3C(OCOC)[C@H](CC)[C@@H]4C[C@H](C)CC[C@]4(C)C3C(C)C[C@@]21C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C33H58N2O5.C27H44N2O5.2CH4/c1-9-23-26-17-20(3)15-16-32(26,6)29-22(5)18-33(7)24(12-13-25(33)28(29)30(23)39-19-37-8)21(4)11-14-27(34)35-40-31(36)38-10-2;1-5-16-19-12-15(30)10-11-26(19,3)23-20(31)13-27(4)17(7-8-18(27)22(23)24(16)32)14(2)6-9-21-28-25(33)34-29-21;;/h20-26,28-30H,9-19H2,1-8H3,(H2,34,35);14-20,22-24,30-32H,5-13H2,1-4H3,(H,28,29,33);2*1H4/t20-,21-,22?,23-,24-,25?,26+,28?,29?,30?,32+,33-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,26+,27-;;/m11../s1
• InChIKey: HEGPLMOHTZMIDG-PTPMVLOISA-N
• XLogP: 12.43
• TPSA: 211.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.58
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane?

The IUPAC name of [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane (CID 158453339) is [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane.

What is the SMILES notation for [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane?

The canonical SMILES for [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane is C.C.CCOC(=O)ON=C(N)CC[C@@H](C)[C@H]1CCC2C3C(OCOC)[C@H](CC)[C@@H]4C[C@H](C)CC[C@]4(C)C3C(C)C[C@@]21C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane?

The InChIKey is HEGPLMOHTZMIDG-PTPMVLOISA-N. The full InChI is InChI=1S/C33H58N2O5.C27H44N2O5.2CH4/c1-9-23-26-17-20(3)15-16-32(26,6)29-22(5)18-33(7)24(12-13-25(33)28(29)30(23)39-19-37-8)21(4)11-14-27(34)35-40-31(36)38-10-2;1-5-16-19-12-15(30)10-11-26(19,3)23-20(31)13-27(4)17(7-8-18(27)22(23)24(16)32)14(2)6-9-21-28-25(33)34-29-21;;/h20-26,28-30H,9-19H2,1-8H3,(H2,34,35);14-20,22-24,30-32H,5-13H2,1-4H3,(H,28,29,33);2*1H4/t20-,21-,22?,23-,24-,25?,26+,28?,29?,30?,32+,33-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,26+,27-;;/m11../s1.

What are the key properties of [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane?

[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane has a molecular weight of 1071.58 g/mol, XLogP of 12.43, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane is sourced from PubChem (CID 158453339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).