10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid

C37H60O5 — CID 44556033

About 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid

10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid (PubChem CID 44556033) has the molecular formula C37H60O5 and a molecular weight of 584.88 g/mol. Its IUPAC name is 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid.

Molecular Properties

• Compound Name: 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid
• PubChem CID: 44556033
• Molecular Formula: C37H60O5
• Molecular Weight: 584.88 g/mol
• Exact Mass: 584.44
• IUPAC Name: 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C37H60O5/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-14-27-24-29(20-22-36(27,4)33(30)21-23-37(31,32)5)42-35(41)13-8-6-7-12-28(38)15-19-34(39)40/h14,25-26,29-33H,6-13,15-24H2,1-5H3,(H,39,40)/t26-,29?,30?,31-,32?,33?,36+,37-/m1/s1
• InChIKey: ZOFCHSODXIITMT-LJYXMDKCSA-N
• XLogP: 9.32
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.88
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid?

The IUPAC name of 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid (CID 44556033) is 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid.

What is the SMILES notation for 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid?

The canonical SMILES for 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCC(=O)CCC(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid?

The InChIKey is ZOFCHSODXIITMT-LJYXMDKCSA-N. The full InChI is InChI=1S/C37H60O5/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-14-27-24-29(20-22-36(27,4)33(30)21-23-37(31,32)5)42-35(41)13-8-6-7-12-28(38)15-19-34(39)40/h14,25-26,29-33H,6-13,15-24H2,1-5H3,(H,39,40)/t26-,29?,30?,31-,32?,33?,36+,37-/m1/s1.

What are the key properties of 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid?

10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid has a molecular weight of 584.88 g/mol, XLogP of 9.32, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid is sourced from PubChem (CID 44556033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).