[(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

C32H54O6 — CID 42621460

About [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

[(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 42621460) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 42621460
• Molecular Formula: C32H54O6
• Molecular Weight: 534.78 g/mol
• Exact Mass: 534.39
• IUPAC Name: [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
• SMILES: CC(=O)OC1CC2[C@@]3(C)CC[C@@H](O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@](O)(C3(C)CC[C@@H](C(C)(C)O)O3)C12
• InChI: InChI=1S/C32H54O6/c1-19(33)37-20-18-22-28(6)13-11-23(34)26(2,3)21(28)10-14-29(22,7)30(8)16-17-32(36,25(20)30)31(9)15-12-24(38-31)27(4,5)35/h20-25,34-36H,10-18H2,1-9H3/t20?,21?,22?,23-,24+,25?,28+,29-,30-,31?,32-/m1/s1
• InChIKey: VFLCKJPVDPYIKP-LOYHJPOVSA-N
• XLogP: 5.40
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.78
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?

The IUPAC name of [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (CID 42621460) is [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

What is the SMILES notation for [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?

The canonical SMILES for [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is CC(=O)OC1CC2[C@@]3(C)CC[C@@H](O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@](O)(C3(C)CC[C@@H](C(C)(C)O)O3)C12.

What is the InChIKey of [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?

The InChIKey is VFLCKJPVDPYIKP-LOYHJPOVSA-N. The full InChI is InChI=1S/C32H54O6/c1-19(33)37-20-18-22-28(6)13-11-23(34)26(2,3)21(28)10-14-29(22,7)30(8)16-17-32(36,25(20)30)31(9)15-12-24(38-31)27(4,5)35/h20-25,34-36H,10-18H2,1-9H3/t20?,21?,22?,23-,24+,25?,28+,29-,30-,31?,32-/m1/s1.

What are the key properties of [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate?

[(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 534.78 g/mol, XLogP of 5.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 42621460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).