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

C40H55NO10 — CID 162719212

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

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 162719212) has the molecular formula C40H55NO10 and a molecular weight of 709.88 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 162719212
• Molecular Formula: C40H55NO10
• Molecular Weight: 709.88 g/mol
• Exact Mass: 709.38
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CCc1oc(=O)oc1COC(=O)N[C@]1(C)[C@@H](OC(=O)C2CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
• InChI: InChI=1S/C40H55NO10/c1-8-26-27(50-34(47)49-26)21-48-33(46)41-40(7)28-11-14-39(6)30(37(28,4)13-12-29(40)51-31(43)22-9-10-22)25(42)19-23-24-20-36(3,32(44)45)16-15-35(24,2)17-18-38(23,39)5/h19,22,24,28-30H,8-18,20-21H2,1-7H3,(H,41,46)(H,44,45)/t24-,28+,29-,30+,35+,36-,37-,38+,39+,40-/m0/s1
• InChIKey: OXLUVGPDNAABNA-ZMLLSIADSA-N
• XLogP: 7.14
• TPSA: 162.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.88
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 162719212) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-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,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CCc1oc(=O)oc1COC(=O)N[C@]1(C)[C@@H](OC(=O)C2CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C.

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

The InChIKey is OXLUVGPDNAABNA-ZMLLSIADSA-N. The full InChI is InChI=1S/C40H55NO10/c1-8-26-27(50-34(47)49-26)21-48-33(46)41-40(7)28-11-14-39(6)30(37(28,4)13-12-29(40)51-31(43)22-9-10-22)25(42)19-23-24-20-36(3,32(44)45)16-15-35(24,2)17-18-38(23,39)5/h19,22,24,28-30H,8-18,20-21H2,1-7H3,(H,41,46)(H,44,45)/t24-,28+,29-,30+,35+,36-,37-,38+,39+,40-/m0/s1.

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

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 709.88 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 162719212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).