2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate

C41H66O8 — CID 142000547

About 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate

2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate (PubChem CID 142000547) has the molecular formula C41H66O8 and a molecular weight of 686.97 g/mol. Its IUPAC name is 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate
• PubChem CID: 142000547
• Molecular Formula: C41H66O8
• Molecular Weight: 686.97 g/mol
• Exact Mass: 686.48
• IUPAC Name: 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate
• SMILES: C=C(CC[C@@H](C)[C@H]1CC(C)C2C3=C([C@@H](CCOC(C)=O)[C@H](OC(C)O)C21C)C1(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C1CC3)C(C)C
• InChI: InChI=1S/C41H66O8/c1-22(2)23(3)14-15-24(4)32-20-25(5)35-30-16-17-34-39(10,11)38(49-29(9)45)33(47-27(7)43)21-40(34,12)36(30)31(18-19-46-26(6)42)37(41(32,35)13)48-28(8)44/h22,24-25,28,31-35,37-38,44H,3,14-21H2,1-2,4-13H3/t24-,25?,28?,31-,32-,33-,34?,35?,37+,38+,40?,41?/m1/s1
• InChIKey: IPMCCAVUYGEFCK-ZELOYWFZSA-N
• XLogP: 8.21
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.97
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate?

The IUPAC name of 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate (CID 142000547) is 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate.

What is the SMILES notation for 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate?

The canonical SMILES for 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate is C=C(CC[C@@H](C)[C@H]1CC(C)C2C3=C([C@@H](CCOC(C)=O)[C@H](OC(C)O)C21C)C1(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C1CC3)C(C)C.

What is the InChIKey of 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate?

The InChIKey is IPMCCAVUYGEFCK-ZELOYWFZSA-N. The full InChI is InChI=1S/C41H66O8/c1-22(2)23(3)14-15-24(4)32-20-25(5)35-30-16-17-34-39(10,11)38(49-29(9)45)33(47-27(7)43)21-40(34,12)36(30)31(18-19-46-26(6)42)37(41(32,35)13)48-28(8)44/h22,24-25,28,31-35,37-38,44H,3,14-21H2,1-2,4-13H3/t24-,25?,28?,31-,32-,33-,34?,35?,37+,38+,40?,41?/m1/s1.

What are the key properties of 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate?

2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate has a molecular weight of 686.97 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,11R,12S,17R)-2,3-diacetyloxy-12-(1-hydroxyethoxy)-4,4,10,13,15-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]ethyl acetate is sourced from PubChem (CID 142000547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).