[(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium

C56H94NO27S+ — CID 146030600

About [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium

[(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium (PubChem CID 146030600) has the molecular formula C56H94NO27S+ and a molecular weight of 1245.41 g/mol. Its IUPAC name is [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium.

Molecular Properties

• Compound Name: [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium
• PubChem CID: 146030600
• Molecular Formula: C56H94NO27S+
• Molecular Weight: 1245.41 g/mol
• Exact Mass: 1244.57
• IUPAC Name: [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium
• SMILES: CC(C)CC(=O)CC(C)(O)[C@H]1CCC2C3C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)[C@H]4C[C@@H](OS(=O)(=O)O[NH3+])CC[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C56H94NO27S/c1-21(2)16-26(58)19-56(9,70)34-11-10-29-28-18-32(31-17-27(83-85(71,72)84-57)12-14-54(31,7)30(28)13-15-55(29,34)8)78-51-45(69)46(38(62)25(6)76-51)80-52-47(81-49-43(67)40(64)35(59)22(3)74-49)39(63)33(20-73-52)79-53-48(42(66)37(61)24(5)77-53)82-50-44(68)41(65)36(60)23(4)75-50/h13,21-25,27-29,31-53,59-70H,10-12,14-20H2,1-9,57H3/q+1/t22?,23?,24?,25?,27-,28?,29?,31+,32-,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54+,55-,56?/m0/s1
• InChIKey: ZKBLKOKWFLMKOP-USQZJLNISA-N
• XLogP: -3.03
• TPSA: 432.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.41
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium?

The IUPAC name of [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium (CID 146030600) is [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium.

What is the SMILES notation for [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium?

The canonical SMILES for [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium is CC(C)CC(=O)CC(C)(O)[C@H]1CCC2C3C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)[C@H]4C[C@@H](OS(=O)(=O)O[NH3+])CC[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium?

The InChIKey is ZKBLKOKWFLMKOP-USQZJLNISA-N. The full InChI is InChI=1S/C56H94NO27S/c1-21(2)16-26(58)19-56(9,70)34-11-10-29-28-18-32(31-17-27(83-85(71,72)84-57)12-14-54(31,7)30(28)13-15-55(29,34)8)78-51-45(69)46(38(62)25(6)76-51)80-52-47(81-49-43(67)40(64)35(59)22(3)74-49)39(63)33(20-73-52)79-53-48(42(66)37(61)24(5)77-53)82-50-44(68)41(65)36(60)23(4)75-50/h13,21-25,27-29,31-53,59-70H,10-12,14-20H2,1-9,57H3/q+1/t22?,23?,24?,25?,27-,28?,29?,31+,32-,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54+,55-,56?/m0/s1.

What are the key properties of [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium?

[(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium has a molecular weight of 1245.41 g/mol, XLogP of -3.03, 18 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,10S,13S,17S)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxyazanium is sourced from PubChem (CID 146030600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).