(4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione

C36H56O11 — CID 90926920

About (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione

(4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione (PubChem CID 90926920) has the molecular formula C36H56O11 and a molecular weight of 664.83 g/mol. Its IUPAC name is (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione.

Molecular Properties

• Compound Name: (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione
• PubChem CID: 90926920
• Molecular Formula: C36H56O11
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.38
• IUPAC Name: (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione
• SMILES: CC1(C)C[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(COO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@]2(C)CC1=O
• InChI: InChI=1S/C36H56O11/c1-31(2)13-19-18-12-20(38)29-33(4)10-9-23(39)34(5,17-45-47-30-28(44)27(43)26(42)21(16-37)46-30)22(33)8-11-35(29,6)36(18,7)25(41)15-32(19,3)14-24(31)40/h12,19,21-23,25-30,37,39,41-44H,8-11,13-17H2,1-7H3/t19-,21-,22?,23+,25+,26-,27+,28-,29-,30+,32-,33+,34?,35-,36+/m1/s1
• InChIKey: PTQRMDGQCGRHSC-WNGAGGNCSA-N
• XLogP: 2.23
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione?

The IUPAC name of (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione (CID 90926920) is (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione.

What is the SMILES notation for (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione?

The canonical SMILES for (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione is CC1(C)C[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(COO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@]2(C)CC1=O.

What is the InChIKey of (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione?

The InChIKey is PTQRMDGQCGRHSC-WNGAGGNCSA-N. The full InChI is InChI=1S/C36H56O11/c1-31(2)13-19-18-12-20(38)29-33(4)10-9-23(39)34(5,17-45-47-30-28(44)27(43)26(42)21(16-37)46-30)22(33)8-11-35(29,6)36(18,7)25(41)15-32(19,3)14-24(31)40/h12,19,21-23,25-30,37,39,41-44H,8-11,13-17H2,1-7H3/t19-,21-,22?,23+,25+,26-,27+,28-,29-,30+,32-,33+,34?,35-,36+/m1/s1.

What are the key properties of (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione?

(4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione has a molecular weight of 664.83 g/mol, XLogP of 2.23, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6S,6aR,6aS,6bR,10S,12aS,14bS)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione is sourced from PubChem (CID 90926920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).