[(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate

C26H40O4 — CID 21118263

About [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate

[(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate (PubChem CID 21118263) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate.

Molecular Properties

• Compound Name: [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate
• PubChem CID: 21118263
• Molecular Formula: C26H40O4
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.29
• IUPAC Name: [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate
• SMILES: CCC(=O)OC1(OC(=O)CC)C(C)=CCC2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C
• InChI: InChI=1S/C26H40O4/c1-6-22(27)29-26(30-23(28)7-2)17(3)10-11-18-12-13-19-20-9-8-15-24(20,4)16-14-21(19)25(18,26)5/h10,18-21H,6-9,11-16H2,1-5H3/t18?,19-,20-,21-,24-,25-/m0/s1
• InChIKey: HKDTVCAQNSAFSJ-ZJYXOQQXSA-N
• XLogP: 6.19
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate?

The IUPAC name of [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate (CID 21118263) is [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate.

What is the SMILES notation for [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate?

The canonical SMILES for [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate is CCC(=O)OC1(OC(=O)CC)C(C)=CCC2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C.

What is the InChIKey of [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate?

The InChIKey is HKDTVCAQNSAFSJ-ZJYXOQQXSA-N. The full InChI is InChI=1S/C26H40O4/c1-6-22(27)29-26(30-23(28)7-2)17(3)10-11-18-12-13-19-20-9-8-15-24(20,4)16-14-21(19)25(18,26)5/h10,18-21H,6-9,11-16H2,1-5H3/t18?,19-,20-,21-,24-,25-/m0/s1.

What are the key properties of [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate?

[(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate has a molecular weight of 416.60 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate is sourced from PubChem (CID 21118263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).