[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate

C35H56O6 — CID 162882974

About [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate

[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate (PubChem CID 162882974) has the molecular formula C35H56O6 and a molecular weight of 572.83 g/mol. Its IUPAC name is [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
• PubChem CID: 162882974
• Molecular Formula: C35H56O6
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.41
• IUPAC Name: [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
• SMILES: CC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]4C[C@H](O)[C@H]5O[C@@H]4OC5(C)C)[C@]3(C)[C@H](O)C[C@H]2C1(C)C
• InChI: InChI=1S/C35H56O6/c1-19(2)16-28(38)39-27-13-15-34(8)24-12-14-33(7)21(20-17-22(36)29-32(5,6)41-30(20)40-29)10-11-23(33)35(24,9)26(37)18-25(34)31(27,3)4/h11,19-22,24-27,29-30,36-37H,10,12-18H2,1-9H3/t20-,21-,22-,24+,25-,26+,27+,29+,30+,33-,34+,35-/m0/s1
• InChIKey: XDCPCJOXFLJVSW-BGAORQQBSA-N
• XLogP: 6.42
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	6.42
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 [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate?

The IUPAC name of [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate (CID 162882974) is [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate?

The canonical SMILES for [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]4C[C@H](O)[C@H]5O[C@@H]4OC5(C)C)[C@]3(C)[C@H](O)C[C@H]2C1(C)C.

What is the InChIKey of [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate?

The InChIKey is XDCPCJOXFLJVSW-BGAORQQBSA-N. The full InChI is InChI=1S/C35H56O6/c1-19(2)16-28(38)39-27-13-15-34(8)24-12-14-33(7)21(20-17-22(36)29-32(5,6)41-30(20)40-29)10-11-23(33)35(24,9)26(37)18-25(34)31(27,3)4/h11,19-22,24-27,29-30,36-37H,10,12-18H2,1-9H3/t20-,21-,22-,24+,25-,26+,27+,29+,30+,33-,34+,35-/m0/s1.

What are the key properties of [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate?

[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate has a molecular weight of 572.83 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(1R,2S,4S,5R)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate is sourced from PubChem (CID 162882974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).