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

C37H51NO10 — CID 155057101

About (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-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,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 155057101) has the molecular formula C37H51NO10 and a molecular weight of 669.81 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-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,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 155057101
• Molecular Formula: C37H51NO10
• Molecular Weight: 669.81 g/mol
• Exact Mass: 669.35
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CC(=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]1OC(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C37H51NO10/c1-20-25(47-31(44)46-20)19-45-30(43)48-27-10-11-34(5)26(37(27,8)38-21(2)39)9-12-36(7)28(34)24(40)17-22-23-18-33(4,29(41)42)14-13-32(23,3)15-16-35(22,36)6/h17,23,26-28H,9-16,18-19H2,1-8H3,(H,38,39)(H,41,42)/t23-,26?,27-,28+,32+,33-,34-,35+,36+,37-/m0/s1
• InChIKey: KQHILMCGIIRSFN-BTUWQLKSSA-N
• XLogP: 6.50
• TPSA: 162.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.81
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-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,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 155057101) is (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-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,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-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,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC(=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]1OC(=O)OCc1oc(=O)oc1C.

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

The InChIKey is KQHILMCGIIRSFN-BTUWQLKSSA-N. The full InChI is InChI=1S/C37H51NO10/c1-20-25(47-31(44)46-20)19-45-30(43)48-27-10-11-34(5)26(37(27,8)38-21(2)39)9-12-36(7)28(34)24(40)17-22-23-18-33(4,29(41)42)14-13-32(23,3)15-16-35(22,36)6/h17,23,26-28H,9-16,18-19H2,1-8H3,(H,38,39)(H,41,42)/t23-,26?,27-,28+,32+,33-,34-,35+,36+,37-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-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,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-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 669.81 g/mol, XLogP of 6.50, 5 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,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-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 155057101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).