3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H43NO7 — CID 56675491

About 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 56675491) has the molecular formula C29H43NO7 and a molecular weight of 517.66 g/mol. Its IUPAC name is 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 56675491
• Molecular Formula: C29H43NO7
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.30
• IUPAC Name: 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@]12CCC(O[C@@H]3O[C@H]4[C@H](NC[C@H]4O)[C@H]3O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
• InChI: InChI=1S/C29H43NO7/c1-27-8-5-17(36-26-24(33)23-25(37-26)21(31)13-30-23)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)34)15-11-22(32)35-14-15/h11,16-21,23-26,30-31,33-34H,3-10,12-14H2,1-2H3/t16?,17?,18-,19+,20-,21-,23-,24-,25-,26-,27+,28-,29-/m1/s1
• InChIKey: XASLQSYMMIENHD-BKGIJVBOSA-N
• XLogP: 2.05
• TPSA: 117.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 56675491) is 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CCC(O[C@@H]3O[C@H]4[C@H](NC[C@H]4O)[C@H]3O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O.

What is the InChIKey of 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is XASLQSYMMIENHD-BKGIJVBOSA-N. The full InChI is InChI=1S/C29H43NO7/c1-27-8-5-17(36-26-24(33)23-25(37-26)21(31)13-30-23)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)34)15-11-22(32)35-14-15/h11,16-21,23-26,30-31,33-34H,3-10,12-14H2,1-2H3/t16?,17?,18-,19+,20-,21-,23-,24-,25-,26-,27+,28-,29-/m1/s1.

What are the key properties of 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 517.66 g/mol, XLogP of 2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8R,9S,10S,13R,14R,17R)-3-[[(2R,3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrol-2-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 56675491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).