ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one

C103H196N6O26 — CID 158746595

About ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one

ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one (PubChem CID 158746595) has the molecular formula C103H196N6O26 and a molecular weight of 1934.72 g/mol. Its IUPAC name is ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one
• PubChem CID: 158746595
• Molecular Formula: C103H196N6O26
• Molecular Weight: 1934.72 g/mol
• Exact Mass: 1933.42
• IUPAC Name: ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one
• SMILES: CC.CC.CC.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)C(=NOC2CCCNC2)[C@H](C)[C@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)C(=NOC2CCNC2)[C@H](C)[C@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCNCC3)O[C@@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](C)[C@H]2C
• InChI: InChI=1S/C35H64N2O10.C34H62N2O10.C28H52N2O6.3C2H6/c1-12-26-35(10,42)30(38)21(4)28(37-47-25-14-13-15-36-18-25)19(2)16-33(8,41)23(6)20(3)29(22(5)32(40)45-26)46-27-17-34(9,43-11)31(39)24(7)44-27;1-12-25-34(10,41)29(37)20(4)27(36-46-24-13-14-35-17-24)18(2)15-32(8,40)22(6)19(3)28(21(5)31(39)44-25)45-26-16-33(9,42-11)30(38)23(7)43-26;1-10-22-27(8,33)24(31)21(6)30(9)16-17(2)15-26(7)20(5)18(3)23(19(4)25(32)34-22)35-28(36-26)11-13-29-14-12-28;3*1-2/h19-27,29-31,36,38-39,41-42H,12-18H2,1-11H3;18-26,28-30,35,37-38,40-41H,12-17H2,1-11H3;17-24,29,31,33H,10-16H2,1-9H3;3*1-2H3/t19-,20-,21+,22-,23-,24+,25?,26-,27+,29+,30+,31+,33-,34-,35-;18-,19-,20+,21-,22-,23+,24?,25-,26+,28+,29+,30+,32-,33-,34-;17-,18-,19-,20-,21-,22-,23+,24-,26+,27-;;;/m111.../s1
• InChIKey: IMYREOBJVPUIKH-LAZZWOSGSA-N
• XLogP: 11.96
• TPSA: 437.55 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1934.72
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one?

The IUPAC name of ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one (CID 158746595) is ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one.

What is the SMILES notation for ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one?

The canonical SMILES for ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one is CC.CC.CC.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)C(=NOC2CCCNC2)[C@H](C)[C@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)C(=NOC2CCNC2)[C@H](C)[C@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCNCC3)O[C@@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](C)[C@H]2C.

What is the InChIKey of ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one?

The InChIKey is IMYREOBJVPUIKH-LAZZWOSGSA-N. The full InChI is InChI=1S/C35H64N2O10.C34H62N2O10.C28H52N2O6.3C2H6/c1-12-26-35(10,42)30(38)21(4)28(37-47-25-14-13-15-36-18-25)19(2)16-33(8,41)23(6)20(3)29(22(5)32(40)45-26)46-27-17-34(9,43-11)31(39)24(7)44-27;1-12-25-34(10,41)29(37)20(4)27(36-46-24-13-14-35-17-24)18(2)15-32(8,40)22(6)19(3)28(21(5)31(39)44-25)45-26-16-33(9,42-11)30(38)23(7)43-26;1-10-22-27(8,33)24(31)21(6)30(9)16-17(2)15-26(7)20(5)18(3)23(19(4)25(32)34-22)35-28(36-26)11-13-29-14-12-28;3*1-2/h19-27,29-31,36,38-39,41-42H,12-18H2,1-11H3;18-26,28-30,35,37-38,40-41H,12-17H2,1-11H3;17-24,29,31,33H,10-16H2,1-9H3;3*1-2H3/t19-,20-,21+,22-,23-,24+,25?,26-,27+,29+,30+,31+,33-,34-,35-;18-,19-,20+,21-,22-,23+,24?,25-,26+,28+,29+,30+,32-,33-,34-;17-,18-,19-,20-,21-,22-,23+,24-,26+,27-;;;/m111.../s1.

What are the key properties of ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one?

ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one has a molecular weight of 1934.72 g/mol, XLogP of 11.96, 13 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1S,2R,5R,6S,7R,8R,11R,13S,17R,18R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-piperidin-3-yloxyimino-oxacyclotetradecan-2-one;(3R,4S,5R,6R,7R,9R,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one is sourced from PubChem (CID 158746595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).