(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one

C₂₁H₂₂O — CID 135005249

About (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one

(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one (PubChem CID 135005249) has the molecular formula C₂₁H₂₂O and a molecular weight of 290.41 g/mol. Its IUPAC name is (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one
• PubChem CID: 135005249
• Molecular Formula: C₂₁H₂₂O
• Molecular Weight: 290.41 g/mol
• Exact Mass: 290.17
• IUPAC Name: (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one
• SMILES: CC(C)=C1CC[C@@]2(C)CC(=O)c3c(ccc4ccccc34)[C@@H]12
• InChI: InChI=1S/C21H22O/c1-13(2)15-10-11-21(3)12-18(22)19-16-7-5-4-6-14(16)8-9-17(19)20(15)21/h4-9,20H,10-12H2,1-3H3/t20-,21+/m1/s1
• InChIKey: STQGLYJXGAOVEE-RTWAWAEBSA-N
• XLogP: 5.65
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	290.41
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one?

The IUPAC name of (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one (CID 135005249) is (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one?

The canonical SMILES for (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one is CC(C)=C1CC[C@@]2(C)CC(=O)c3c(ccc4ccccc34)[C@@H]12.

What is the InChIKey of (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one?

The InChIKey is STQGLYJXGAOVEE-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H22O/c1-13(2)15-10-11-21(3)12-18(22)19-16-7-5-4-6-14(16)8-9-17(19)20(15)21/h4-9,20H,10-12H2,1-3H3/t20-,21+/m1/s1.

What are the key properties of (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one?

(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 290.41 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 135005249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135005249 — identifiers, structure, computed properties (public domain)

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