[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C34H52O6 — CID 139587717

About [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 139587717) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 139587717
• Molecular Formula: C34H52O6
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.38
• IUPAC Name: [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: C=C(CC[C@H](C)[C@@H]1CC=C2C3=C([C@H](O)[C@@H](OC(C)=O)[C@]21C)[C@]1(C)C[C@H](O)[C@@H](OC(C)=O)C(C)(C)[C@H]1CC3)C(C)C
• InChI: InChI=1S/C34H52O6/c1-18(2)19(3)11-12-20(4)24-14-15-25-23-13-16-27-32(7,8)30(39-21(5)35)26(37)17-33(27,9)28(23)29(38)31(34(24,25)10)40-22(6)36/h15,18,20,24,26-27,29-31,37-38H,3,11-14,16-17H2,1-2,4-10H3/t20-,24-,26-,27+,29-,30+,31+,33+,34-/m0/s1
• InChIKey: GTJJCCFMWDWZHD-MHNSYPGMSA-N
• XLogP: 6.31
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 139587717) is [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is C=C(CC[C@H](C)[C@@H]1CC=C2C3=C([C@H](O)[C@@H](OC(C)=O)[C@]21C)[C@]1(C)C[C@H](O)[C@@H](OC(C)=O)C(C)(C)[C@H]1CC3)C(C)C.

What is the InChIKey of [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is GTJJCCFMWDWZHD-MHNSYPGMSA-N. The full InChI is InChI=1S/C34H52O6/c1-18(2)19(3)11-12-20(4)24-14-15-25-23-13-16-27-32(7,8)30(39-21(5)35)26(37)17-33(27,9)28(23)29(38)31(34(24,25)10)40-22(6)36/h15,18,20,24,26-27,29-31,37-38H,3,11-14,16-17H2,1-2,4-10H3/t20-,24-,26-,27+,29-,30+,31+,33+,34-/m0/s1.

What are the key properties of [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 556.78 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 139587717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).