(3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol

C48H80O24 — CID 12000374

About (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol

(3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol (PubChem CID 12000374) has the molecular formula C48H80O24 and a molecular weight of 1041.14 g/mol. Its IUPAC name is (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol.

Molecular Properties

• Compound Name: (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
• PubChem CID: 12000374
• Molecular Formula: C48H80O24
• Molecular Weight: 1041.14 g/mol
• Exact Mass: 1040.50
• IUPAC Name: (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
• SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)C5C[C@@H](O)[C@@]5(C)[C@]6(O)CC[C@@]5(O)[C@H](C)O)C4)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H80O24/c1-21(53)46(59)11-12-48(61)45(46,3)31(54)16-30-44(2)9-8-23(13-22(44)7-10-47(30,48)60)65-32-14-24(62-4)38(27(18-50)66-32)70-33-15-25(63-5)39(28(19-51)67-33)71-43-37(58)41(64-6)40(29(20-52)69-43)72-42-36(57)35(56)34(55)26(17-49)68-42/h7,21,23-43,49-61H,8-20H2,1-6H3/t21-,23-,24-,25-,26+,27+,28+,29+,30?,31+,32+,33-,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,44-,45+,46+,47-,48+/m0/s1
• InChIKey: LGJONOYMHVWPSF-LLWQIASVSA-N
• XLogP: -4.06
• TPSA: 364.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.14
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The IUPAC name of (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol (CID 12000374) is (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol.

What is the SMILES notation for (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The canonical SMILES for (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol is CO[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)C5C[C@@H](O)[C@@]5(C)[C@]6(O)CC[C@@]5(O)[C@H](C)O)C4)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The InChIKey is LGJONOYMHVWPSF-LLWQIASVSA-N. The full InChI is InChI=1S/C48H80O24/c1-21(53)46(59)11-12-48(61)45(46,3)31(54)16-30-44(2)9-8-23(13-22(44)7-10-47(30,48)60)65-32-14-24(62-4)38(27(18-50)66-32)70-33-15-25(63-5)39(28(19-51)67-33)71-43-37(58)41(64-6)40(29(20-52)69-43)72-42-36(57)35(56)34(55)26(17-49)68-42/h7,21,23-43,49-61H,8-20H2,1-6H3/t21-,23-,24-,25-,26+,27+,28+,29+,30?,31+,32+,33-,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,44-,45+,46+,47-,48+/m0/s1.

What are the key properties of (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

(3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol has a molecular weight of 1041.14 g/mol, XLogP of -4.06, 16 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol is sourced from PubChem (CID 12000374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).