(8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

C30H44O8 — CID 162972911

About (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 162972911) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

• Compound Name: (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
• PubChem CID: 162972911
• Molecular Formula: C30H44O8
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.30
• IUPAC Name: (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
• SMILES: CC1(C)C(=O)C(O)=C[C@H]2C1=CC[C@@H]1[C@]2(C)C(=O)C[C@]2(C)[C@H]([C@](C)(O)C(=O)C[C@@H](O)C(C)(C)O)[C@@H](O)C[C@]12C
• InChI: InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19-,20+,23+,27+,28+,29+,30+/m0/s1
• InChIKey: FBGLZDYMEULGSX-FWLJVNOCSA-N
• XLogP: 2.81
• TPSA: 152.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?

The IUPAC name of (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione (CID 162972911) is (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione.

What is the SMILES notation for (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?

The canonical SMILES for (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione is CC1(C)C(=O)C(O)=C[C@H]2C1=CC[C@@H]1[C@]2(C)C(=O)C[C@]2(C)[C@H]([C@](C)(O)C(=O)C[C@@H](O)C(C)(C)O)[C@@H](O)C[C@]12C.

What is the InChIKey of (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?

The InChIKey is FBGLZDYMEULGSX-FWLJVNOCSA-N. The full InChI is InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19-,20+,23+,27+,28+,29+,30+/m0/s1.

What are the key properties of (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?

(8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 532.67 g/mol, XLogP of 2.81, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 162972911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).