(6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one

C40H66O7 — CID 139724749

About (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one

(6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one (PubChem CID 139724749) has the molecular formula C40H66O7 and a molecular weight of 658.96 g/mol. Its IUPAC name is (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one.

Molecular Properties

• Compound Name: (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one
• PubChem CID: 139724749
• Molecular Formula: C40H66O7
• Molecular Weight: 658.96 g/mol
• Exact Mass: 658.48
• IUPAC Name: (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one
• SMILES: CCOCCO[C@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CC(=O)CC(C)(C)OC5CCCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OCCOCC)C1
• InChI: InChI=1S/C40H66O7/c1-8-42-20-22-44-31-25-29-13-14-32-34-16-15-33(28(3)24-30(41)27-38(4,5)47-37-12-10-11-19-46-37)39(34,6)18-17-35(32)40(29,7)36(26-31)45-23-21-43-9-2/h13-14,28,31,33-37H,8-12,15-27H2,1-7H3/t28-,31+,33-,34+,35+,36+,37?,39-,40+/m1/s1
• InChIKey: RTGLMDCQYDYROM-PVTWJAIVSA-N
• XLogP: 8.25
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.96
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one?

The IUPAC name of (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one (CID 139724749) is (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one.

What is the SMILES notation for (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one?

The canonical SMILES for (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one is CCOCCO[C@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CC(=O)CC(C)(C)OC5CCCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OCCOCC)C1.

What is the InChIKey of (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one?

The InChIKey is RTGLMDCQYDYROM-PVTWJAIVSA-N. The full InChI is InChI=1S/C40H66O7/c1-8-42-20-22-44-31-25-29-13-14-32-34-16-15-33(28(3)24-30(41)27-38(4,5)47-37-12-10-11-19-46-37)39(34,6)18-17-35(32)40(29,7)36(26-31)45-23-21-43-9-2/h13-14,28,31,33-37H,8-12,15-27H2,1-7H3/t28-,31+,33-,34+,35+,36+,37?,39-,40+/m1/s1.

What are the key properties of (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one?

(6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one has a molecular weight of 658.96 g/mol, XLogP of 8.25, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one is sourced from PubChem (CID 139724749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).