(1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C41H66O12 — CID 176520034

About (1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 176520034) has the molecular formula C41H66O12 and a molecular weight of 750.97 g/mol. Its IUPAC name is (1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 176520034
• Molecular Formula: C41H66O12
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.46
• IUPAC Name: (1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]12
• InChI: InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35+,37+,38+,39+,40+,41-/m1/s1
• InChIKey: ISNDTNDJSXYNKT-NWYRQENVSA-N
• XLogP: 3.38
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 176520034) is (1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

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

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

What is the InChIKey of (1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is ISNDTNDJSXYNKT-NWYRQENVSA-N. The full InChI is InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35+,37+,38+,39+,40+,41-/m1/s1.

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

(1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 750.97 g/mol, XLogP of 3.38, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aS,5bS,7aS,8R,9R,11aR,11bS,13aR,13bS)-9-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 176520034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).