(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione

C30H46O7 — CID 71543526

About (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione

(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione (PubChem CID 71543526) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione.

Molecular Properties

• Compound Name: (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
• PubChem CID: 71543526
• Molecular Formula: C30H46O7
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.32
• IUPAC Name: (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
• SMILES: CC(C)(O)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](CC(=O)[C@@H](O)C4(C)C)C3(C)C(=O)CC12C
• InChI: InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17,19-20,23-24,32,35-37H,10-15H2,1-8H3/t17-,19-,20?,23?,24-,27+,28?,29?,30?/m1/s1
• InChIKey: YQLCUPUXBKOMCZ-SUMJQKDFSA-N
• XLogP: 3.15
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione?

The IUPAC name of (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione (CID 71543526) is (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione.

What is the SMILES notation for (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione?

The canonical SMILES for (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione is CC(C)(O)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](CC(=O)[C@@H](O)C4(C)C)C3(C)C(=O)CC12C.

What is the InChIKey of (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione?

The InChIKey is YQLCUPUXBKOMCZ-SUMJQKDFSA-N. The full InChI is InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17,19-20,23-24,32,35-37H,10-15H2,1-8H3/t17-,19-,20?,23?,24-,27+,28?,29?,30?/m1/s1.

What are the key properties of (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione?

(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione has a molecular weight of 518.69 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione is sourced from PubChem (CID 71543526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).