(3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid

C58H90O23 — CID 149047510

About (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid

(3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid (PubChem CID 149047510) has the molecular formula C58H90O23 and a molecular weight of 1155.33 g/mol. Its IUPAC name is (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid
• PubChem CID: 149047510
• Molecular Formula: C58H90O23
• Molecular Weight: 1155.33 g/mol
• Exact Mass: 1154.59
• IUPAC Name: (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)C(O[C@@H]6O[C@@H](CO)C(O)C6O)CC5O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C58H90O23/c1-11-26(3)48(72)80-45-46(81-49(73)27(4)12-2)58(25-62)29(20-53(45,5)6)28-13-14-35-54(7)17-16-37(55(8,24-61)34(54)15-18-56(35,9)57(28,10)21-36(58)63)78-50-31(75-52-43(69)41(67)38(64)32(22-59)76-52)19-30(40(66)44(79-50)47(70)71)74-51-42(68)39(65)33(23-60)77-51/h11-13,29-46,50-52,59-69H,14-25H2,1-10H3,(H,70,71)/b26-11-,27-12-/t29?,30?,31?,32?,33-,34?,35?,36+,37-,38+,39?,40-,41?,42?,43?,44?,45-,46-,50+,51+,52+,54-,55+,56+,57+,58-/m0/s1
• InChIKey: QJBNVFCMABENAZ-NDXGDHTKSA-N
• XLogP: 0.65
• TPSA: 367.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.33
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid?

The IUPAC name of (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid (CID 149047510) is (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid.

What is the SMILES notation for (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid?

The canonical SMILES for (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)C(O[C@@H]6O[C@@H](CO)C(O)C6O)CC5O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid?

The InChIKey is QJBNVFCMABENAZ-NDXGDHTKSA-N. The full InChI is InChI=1S/C58H90O23/c1-11-26(3)48(72)80-45-46(81-49(73)27(4)12-2)58(25-62)29(20-53(45,5)6)28-13-14-35-54(7)17-16-37(55(8,24-61)34(54)15-18-56(35,9)57(28,10)21-36(58)63)78-50-31(75-52-43(69)41(67)38(64)32(22-59)76-52)19-30(40(66)44(79-50)47(70)71)74-51-42(68)39(65)33(23-60)77-51/h11-13,29-46,50-52,59-69H,14-25H2,1-10H3,(H,70,71)/b26-11-,27-12-/t29?,30?,31?,32?,33-,34?,35?,36+,37-,38+,39?,40-,41?,42?,43?,44?,45-,46-,50+,51+,52+,54-,55+,56+,57+,58-/m0/s1.

What are the key properties of (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid?

(3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid has a molecular weight of 1155.33 g/mol, XLogP of 0.65, 15 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-7-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2-carboxylic acid is sourced from PubChem (CID 149047510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).