cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid

C54H96N2O16S4 — CID 167634513

About cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid

cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid (PubChem CID 167634513) has the molecular formula C54H96N2O16S4 and a molecular weight of 1157.63 g/mol. Its IUPAC name is cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid.

Molecular Properties

• Compound Name: cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid
• PubChem CID: 167634513
• Molecular Formula: C54H96N2O16S4
• Molecular Weight: 1157.63 g/mol
• Exact Mass: 1156.56
• IUPAC Name: cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid
• SMILES: 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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)CCCC[C@@H]2CCSSC[C@H](C(=O)O)CC(=O)C(C)(C)SS2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H96N2O16S4/c1-17-40-54(12,65)45(59)34(6)56(15)28-30(2)26-52(10,64)47(32(4)43(33(5)49(63)69-40)71-42-27-53(11,66-16)46(60)35(7)68-42)72-50-44(38(55(13)14)24-31(3)67-50)70-41(58)21-19-18-20-37-22-23-73-74-29-36(48(61)62)25-39(57)51(8,9)76-75-37/h30-38,40,42-47,50,59-60,64-65H,17-29H2,1-16H3,(H,61,62)/t30-,31-,32+,33-,34-,35+,36-,37-,38+,40-,42+,43+,44-,45-,46+,47-,50+,52-,53-,54-/m1/s1
• InChIKey: RPFWTMWFHXFUCG-NMWDIPOTSA-N
• XLogP: 6.99
• TPSA: 240.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.63
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid?

The IUPAC name of cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid (CID 167634513) is cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid.

What is the SMILES notation for cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid?

The canonical SMILES for cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid is 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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)CCCC[C@@H]2CCSSC[C@H](C(=O)O)CC(=O)C(C)(C)SS2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid?

The InChIKey is RPFWTMWFHXFUCG-NMWDIPOTSA-N. The full InChI is InChI=1S/C54H96N2O16S4/c1-17-40-54(12,65)45(59)34(6)56(15)28-30(2)26-52(10,64)47(32(4)43(33(5)49(63)69-40)71-42-27-53(11,66-16)46(60)35(7)68-42)72-50-44(38(55(13)14)24-31(3)67-50)70-41(58)21-19-18-20-37-22-23-73-74-29-36(48(61)62)25-39(57)51(8,9)76-75-37/h30-38,40,42-47,50,59-60,64-65H,17-29H2,1-16H3,(H,61,62)/t30-,31-,32+,33-,34-,35+,36-,37-,38+,40-,42+,43+,44-,45-,46+,47-,50+,52-,53-,54-/m1/s1.

What are the key properties of cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid?

cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid has a molecular weight of 1157.63 g/mol, XLogP of 6.99, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid is sourced from PubChem (CID 167634513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).