(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C42H60F2N2O8 — CID 155057130

About (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 155057130) has the molecular formula C42H60F2N2O8 and a molecular weight of 758.94 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 155057130
• Molecular Formula: C42H60F2N2O8
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.43
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CC(C)c1oc(=O)oc1COC(=O)N[C@@]1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1N1CCC(F)(F)CC1
• InChI: InChI=1S/C42H60F2N2O8/c1-24(2)31-28(53-35(51)54-31)23-52-34(50)45-41(8)29-9-12-40(7)32(38(29,5)11-10-30(41)46-19-17-42(43,44)18-20-46)27(47)21-25-26-22-37(4,33(48)49)14-13-36(26,3)15-16-39(25,40)6/h21,24,26,29-30,32H,9-20,22-23H2,1-8H3,(H,45,50)(H,48,49)/t26-,29?,30-,32+,36+,37-,38-,39+,40+,41-/m0/s1
• InChIKey: HXENTAXFWXLRKZ-QHHFWNTLSA-N
• XLogP: 8.48
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 155057130) is (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC(C)c1oc(=O)oc1COC(=O)N[C@@]1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1N1CCC(F)(F)CC1.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The InChIKey is HXENTAXFWXLRKZ-QHHFWNTLSA-N. The full InChI is InChI=1S/C42H60F2N2O8/c1-24(2)31-28(53-35(51)54-31)23-52-34(50)45-41(8)29-9-12-40(7)32(38(29,5)11-10-30(41)46-19-17-42(43,44)18-20-46)27(47)21-25-26-22-37(4,33(48)49)14-13-36(26,3)15-16-39(25,40)6/h21,24,26,29-30,32H,9-20,22-23H2,1-8H3,(H,45,50)(H,48,49)/t26-,29?,30-,32+,36+,37-,38-,39+,40+,41-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 758.94 g/mol, XLogP of 8.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-10-(4,4-difluoropiperidin-1-yl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 155057130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).