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

C43H61NO10 — CID 154678067

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 154678067) has the molecular formula C43H61NO10 and a molecular weight of 751.96 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 154678067
• Molecular Formula: C43H61NO10
• Molecular Weight: 751.96 g/mol
• Exact Mass: 751.43
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: COC(=O)[C@@H]1CCCN1[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C(C)C
• InChI: InChI=1S/C43H61NO10/c1-24(2)32-29(53-37(50)54-32)23-52-36(49)43(8)30-12-15-42(7)33(40(30,5)14-13-31(43)44-20-10-11-27(44)34(46)51-9)28(45)21-25-26-22-39(4,35(47)48)17-16-38(26,3)18-19-41(25,42)6/h21,24,26-27,30-31,33H,10-20,22-23H2,1-9H3,(H,47,48)/t26-,27-,30+,31-,33+,38+,39-,40-,41+,42+,43-/m0/s1
• InChIKey: WRYZKJCROZXFEC-VGGLLCAMSA-N
• XLogP: 7.45
• TPSA: 153.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.96
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 154678067) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is COC(=O)[C@@H]1CCCN1[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C(C)C.

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

The InChIKey is WRYZKJCROZXFEC-VGGLLCAMSA-N. The full InChI is InChI=1S/C43H61NO10/c1-24(2)32-29(53-37(50)54-32)23-52-36(49)43(8)30-12-15-42(7)33(40(30,5)14-13-31(43)44-20-10-11-27(44)34(46)51-9)28(45)21-25-26-22-39(4,35(47)48)17-16-38(26,3)18-19-41(25,42)6/h21,24,26-27,30-31,33H,10-20,22-23H2,1-9H3,(H,47,48)/t26-,27-,30+,31-,33+,38+,39-,40-,41+,42+,43-/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 751.96 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 154678067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).