(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane

C65H88O11 — CID 161251142

About (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane (PubChem CID 161251142) has the molecular formula C65H88O11 and a molecular weight of 1045.41 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane.

Molecular Properties

• Compound Name: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane
• PubChem CID: 161251142
• Molecular Formula: C65H88O11
• Molecular Weight: 1045.41 g/mol
• Exact Mass: 1044.63
• IUPAC Name: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane
• SMILES: C1CCOC1.Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C.Cc1c2c(cc3c1C(=O)C=C1[C@@]3(C)CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]13C)OC(C)(C)O2
• InChI: InChI=1S/C32H42O5.C29H38O5.C4H8O/c1-18-24-19(15-21-25(18)37-27(2,3)36-21)30(6)12-14-32(8)23-17-29(5,26(34)35)10-9-28(23,4)11-13-31(32,7)22(30)16-20(24)33;1-16-22-17(13-19(31)23(16)32)27(4)10-12-29(6)21-15-26(3,24(33)34)8-7-25(21,2)9-11-28(29,5)20(27)14-18(22)30;1-2-4-5-3-1/h15-16,23H,9-14,17H2,1-8H3,(H,34,35);13-14,21,31-32H,7-12,15H2,1-6H3,(H,33,34);1-4H2/t23-,28-,29-,30+,31-,32+;21-,25-,26-,27+,28-,29+;/m11./s1
• InChIKey: VBHBGMCSETXVRY-RIGNWCQBSA-N
• XLogP: 14.46
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.41
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane?

The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane (CID 161251142) is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane.

What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane?

The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane is C1CCOC1.Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C.Cc1c2c(cc3c1C(=O)C=C1[C@@]3(C)CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]13C)OC(C)(C)O2.

What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane?

The InChIKey is VBHBGMCSETXVRY-RIGNWCQBSA-N. The full InChI is InChI=1S/C32H42O5.C29H38O5.C4H8O/c1-18-24-19(15-21-25(18)37-27(2,3)36-21)30(6)12-14-32(8)23-17-29(5,26(34)35)10-9-28(23,4)11-13-31(32,7)22(30)16-20(24)33;1-16-22-17(13-19(31)23(16)32)27(4)10-12-29(6)21-15-26(3,24(33)34)8-7-25(21,2)9-11-28(29,5)20(27)14-18(22)30;1-2-4-5-3-1/h15-16,23H,9-14,17H2,1-8H3,(H,34,35);13-14,21,31-32H,7-12,15H2,1-6H3,(H,33,34);1-4H2/t23-,28-,29-,30+,31-,32+;21-,25-,26-,27+,28-,29+;/m11./s1.

What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane?

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane has a molecular weight of 1045.41 g/mol, XLogP of 14.46, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane is sourced from PubChem (CID 161251142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).