(1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid

C48H74O19 — CID 124903593

About (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid

(1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid (PubChem CID 124903593) has the molecular formula C48H74O19 and a molecular weight of 955.10 g/mol. Its IUPAC name is (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid
• PubChem CID: 124903593
• Molecular Formula: C48H74O19
• Molecular Weight: 955.10 g/mol
• Exact Mass: 954.48
• IUPAC Name: (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid
• SMILES: C=C(C)[C@H]1CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C48H74O19/c1-20(2)22-10-15-47(16-17-48(42(59)60)23(29(22)47)8-9-27-45(6)13-12-28(50)44(4,5)26(45)11-14-46(27,48)7)43(61)67-41-37(58)34(55)38(66-40-36(57)32(53)30(51)21(3)63-40)25(65-41)19-62-39-35(56)33(54)31(52)24(18-49)64-39/h21-27,29-41,49,51-58H,1,8-19H2,2-7H3,(H,59,60)/t21-,22-,23-,24-,25+,26+,27-,29-,30-,31-,32+,33-,34+,35+,36+,37+,38+,39-,40+,41-,45-,46-,47-,48-/m1/s1
• InChIKey: LSHAJDRFVTXNOB-ORZHKGNHSA-N
• XLogP: 0.30
• TPSA: 308.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.10
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid?

The IUPAC name of (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid (CID 124903593) is (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid.

What is the SMILES notation for (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid?

The canonical SMILES for (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid is C=C(C)[C@H]1CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid?

The InChIKey is LSHAJDRFVTXNOB-ORZHKGNHSA-N. The full InChI is InChI=1S/C48H74O19/c1-20(2)22-10-15-47(16-17-48(42(59)60)23(29(22)47)8-9-27-45(6)13-12-28(50)44(4,5)26(45)11-14-46(27,48)7)43(61)67-41-37(58)34(55)38(66-40-36(57)32(53)30(51)21(3)63-40)25(65-41)19-62-39-35(56)33(54)31(52)24(18-49)64-39/h21-27,29-41,49,51-58H,1,8-19H2,2-7H3,(H,59,60)/t21-,22-,23-,24-,25+,26+,27-,29-,30-,31-,32+,33-,34+,35+,36+,37+,38+,39-,40+,41-,45-,46-,47-,48-/m1/s1.

What are the key properties of (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid?

(1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid has a molecular weight of 955.10 g/mol, XLogP of 0.30, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid is sourced from PubChem (CID 124903593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).