(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione

C30H46O3 — CID 162896291

About (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione

(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione (PubChem CID 162896291) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione.

Molecular Properties

• Compound Name: (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
• PubChem CID: 162896291
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O
• InChI: InChI=1S/C30H46O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)26-21(31)16-23-27(4,5)24(33)13-14-28(23,6)25(26)22(32)17-30(20,29)8/h10,19-20,23-24,33H,9,11-17H2,1-8H3/t19-,20-,23-,24+,28+,29+,30-/m1/s1
• InChIKey: PXRUTJAFHBYALW-VQXJCPOMSA-N
• XLogP: 6.84
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	6.84
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,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione?

The IUPAC name of (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione (CID 162896291) is (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione.

What is the SMILES notation for (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione?

The canonical SMILES for (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O.

What is the InChIKey of (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione?

The InChIKey is PXRUTJAFHBYALW-VQXJCPOMSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)26-21(31)16-23-27(4,5)24(33)13-14-28(23,6)25(26)22(32)17-30(20,29)8/h10,19-20,23-24,33H,9,11-17H2,1-8H3/t19-,20-,23-,24+,28+,29+,30-/m1/s1.

What are the key properties of (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione?

(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione has a molecular weight of 454.70 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione is sourced from PubChem (CID 162896291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).