(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C55H94O22 — CID 174258038

About (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 174258038) has the molecular formula C55H94O22 and a molecular weight of 1107.33 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 174258038
• Molecular Formula: C55H94O22
• Molecular Weight: 1107.33 g/mol
• Exact Mass: 1106.62
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC[C@@]12CCC([C@H](C)CC[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)C[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)O)[C@@]1(C)C[C@@H](O)[C@@]1(C)C3CC[C@H](O[C@@H]4O[C@H](CO)C[C@H](O)[C@H]4O)C(C)(C)C3=CCC12
• InChI: InChI=1S/C55H94O22/c1-9-55-17-16-27(53(55,7)20-37(62)54(8)29-12-15-38(51(3,4)28(29)11-13-36(54)55)75-48-40(63)31(60)18-26(21-56)71-48)25(2)10-14-39(52(5,6)69)76-50-46(77-49-45(68)43(66)41(64)34(23-58)73-49)44(67)42(65)35(74-50)24-70-47-32(61)19-30(59)33(22-57)72-47/h11,25-27,29-50,56-69H,9-10,12-24H2,1-8H3/t25-,26+,27?,29?,30+,31+,32-,33-,34-,35-,36?,37-,38+,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,53-,54+,55+/m1/s1
• InChIKey: NNKXREQHXCNKEC-AECPUTEMSA-N
• XLogP: -0.78
• TPSA: 357.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.33
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 174258038) is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@@]12CCC([C@H](C)CC[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)C[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)O)[C@@]1(C)C[C@@H](O)[C@@]1(C)C3CC[C@H](O[C@@H]4O[C@H](CO)C[C@H](O)[C@H]4O)C(C)(C)C3=CCC12.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NNKXREQHXCNKEC-AECPUTEMSA-N. The full InChI is InChI=1S/C55H94O22/c1-9-55-17-16-27(53(55,7)20-37(62)54(8)29-12-15-38(51(3,4)28(29)11-13-36(54)55)75-48-40(63)31(60)18-26(21-56)71-48)25(2)10-14-39(52(5,6)69)76-50-46(77-49-45(68)43(66)41(64)34(23-58)73-49)44(67)42(65)35(74-50)24-70-47-32(61)19-30(59)33(22-57)72-47/h11,25-27,29-50,56-69H,9-10,12-24H2,1-8H3/t25-,26+,27?,29?,30+,31+,32-,33-,34-,35-,36?,37-,38+,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,53-,54+,55+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1107.33 g/mol, XLogP of -0.78, 18 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-ethyl-11-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 174258038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).