(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C30H46O6 — CID 162852414

About (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 162852414) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

• Compound Name: (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• PubChem CID: 162852414
• Molecular Formula: C30H46O6
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• SMILES: CC1(C)C(=O)[C@@H](O)C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@H](O)C[C@@]12C
• InChI: InChI=1S/C30H46O6/c1-25(2)16-9-10-20-27(5)14-19(32)23(29(7)12-11-22(36-29)26(3,4)35)28(27,6)15-21(33)30(20,8)17(16)13-18(31)24(25)34/h9,17-20,22-23,31-32,35H,10-15H2,1-8H3/t17-,18+,19-,20+,22-,23+,27+,28-,29+,30+/m1/s1
• InChIKey: CJIWNJPEALLXIX-DTBGHFJCSA-N
• XLogP: 3.99
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
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,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?

The IUPAC name of (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 162852414) is (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

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

The canonical SMILES for (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is CC1(C)C(=O)[C@@H](O)C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@H](O)C[C@@]12C.

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

The InChIKey is CJIWNJPEALLXIX-DTBGHFJCSA-N. The full InChI is InChI=1S/C30H46O6/c1-25(2)16-9-10-20-27(5)14-19(32)23(29(7)12-11-22(36-29)26(3,4)35)28(27,6)15-21(33)30(20,8)17(16)13-18(31)24(25)34/h9,17-20,22-23,31-32,35H,10-15H2,1-8H3/t17-,18+,19-,20+,22-,23+,27+,28-,29+,30+/m1/s1.

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

(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 502.69 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 162852414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).