(2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H43FO12 — CID 70355311

About (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 70355311) has the molecular formula C30H43FO12 and a molecular weight of 614.66 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 70355311
• Molecular Formula: C30H43FO12
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.27
• IUPAC Name: (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)O[C@@H]1CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)COC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)C[C@@H](OC(C)=O)[C@]23F)C1
• InChI: InChI=1S/C30H43FO12/c1-13(32)41-16-5-7-17-15(10-16)4-6-19-18-8-9-20(29(18,3)11-22(30(17,19)31)42-14(2)33)21(34)12-40-28-25(37)23(35)24(36)26(43-28)27(38)39/h15-20,22-26,28,35-37H,4-12H2,1-3H3,(H,38,39)/t15-,16-,17+,18+,19+,20-,22-,23+,24+,25-,26+,28?,29+,30+/m1/s1
• InChIKey: QJUSEENDVLEFFQ-RAZAGGJFSA-N
• XLogP: 1.30
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 70355311) is (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)O[C@@H]1CC[C@H]2[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)COC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)C[C@@H](OC(C)=O)[C@]23F)C1.

What is the InChIKey of (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QJUSEENDVLEFFQ-RAZAGGJFSA-N. The full InChI is InChI=1S/C30H43FO12/c1-13(32)41-16-5-7-17-15(10-16)4-6-19-18-8-9-20(29(18,3)11-22(30(17,19)31)42-14(2)33)21(34)12-40-28-25(37)23(35)24(36)26(43-28)27(38)39/h15-20,22-26,28,35-37H,4-12H2,1-3H3,(H,38,39)/t15-,16-,17+,18+,19+,20-,22-,23+,24+,25-,26+,28?,29+,30+/m1/s1.

What are the key properties of (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 614.66 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 70355311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).