[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H52O3 — CID 169088728

About [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 169088728) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 169088728
• Molecular Formula: C31H52O3
• Molecular Weight: 472.75 g/mol
• Exact Mass: 472.39
• IUPAC Name: [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)O)[C@@]1(C)CC3
• InChI: InChI=1S/C31H52O3/c1-20(10-9-11-21(2)32)23-14-18-31(8)25-12-13-26-28(4,5)27(34-22(3)33)16-17-29(26,6)24(25)15-19-30(23,31)7/h20-21,23,26-27,32H,9-19H2,1-8H3/t20-,21?,23-,26+,27+,29-,30-,31+/m1/s1
• InChIKey: NZSDQDDEMYDLGL-CENHVSSGSA-N
• XLogP: 7.85
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 169088728) is [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)O)[C@@]1(C)CC3.

What is the InChIKey of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is NZSDQDDEMYDLGL-CENHVSSGSA-N. The full InChI is InChI=1S/C31H52O3/c1-20(10-9-11-21(2)32)23-14-18-31(8)25-12-13-26-28(4,5)27(34-22(3)33)16-17-29(26,6)24(25)15-19-30(23,31)7/h20-21,23,26-27,32H,9-19H2,1-8H3/t20-,21?,23-,26+,27+,29-,30-,31+/m1/s1.

What are the key properties of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 472.75 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 169088728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).