methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate

C28H36O6 — CID 139584993

IUPACmethyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate
SMILESC=C(CCC(=O)OC)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIInChI=1S/C28H36O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h16,19H,1,8-14H2,2-7H3/t16-,19+,26+,27-,28+/m1/s1
InChIKeyZSPWZRQMOUBMNW-RTDYZIJUSA-N
MW468.59 g/mol
LogP4.35
Rot. Bonds4

About methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate

methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate (PubChem CID 139584993) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate
PubChem CID139584993
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Namemethyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate
SMILESC=C(CCC(=O)OC)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIInChI=1S/C28H36O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h16,19H,1,8-14H2,2-7H3/t16-,19+,26+,27-,28+/m1/s1
InChIKeyZSPWZRQMOUBMNW-RTDYZIJUSA-N
XLogP4.35
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate?
The IUPAC name of methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate (CID 139584993) is methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate.
What is the SMILES notation for methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate?
The canonical SMILES for methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate is C=C(CCC(=O)OC)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O.
What is the InChIKey of methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate?
The InChIKey is ZSPWZRQMOUBMNW-RTDYZIJUSA-N. The full InChI is InChI=1S/C28H36O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h16,19H,1,8-14H2,2-7H3/t16-,19+,26+,27-,28+/m1/s1.
What are the key properties of methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate?
methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate has a molecular weight of 468.59 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-4-enoate is sourced from PubChem (CID 139584993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).