ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

C27H40O4 — CID 145403417

IUPACethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@H]1CCC2C3C(O)[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H40O4/c1-6-31-23(29)10-7-16(2)19-8-9-20-24-21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)17(3)25(24)30/h7,10,15-17,19-21,24-25,30H,6,8-9,11-14H2,1-5H3/b10-7+/t16-,17-,19-,20?,21?,24?,25?,26-,27-/m1/s1
InChIKeyBOWUDCUBOGMVPJ-TWEXRLAUSA-N
MW428.61 g/mol
LogP5.11
Rot. Bonds4

About ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate (PubChem CID 145403417) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
PubChem CID145403417
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Nameethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@H]1CCC2C3C(O)[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H40O4/c1-6-31-23(29)10-7-16(2)19-8-9-20-24-21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)17(3)25(24)30/h7,10,15-17,19-21,24-25,30H,6,8-9,11-14H2,1-5H3/b10-7+/t16-,17-,19-,20?,21?,24?,25?,26-,27-/m1/s1
InChIKeyBOWUDCUBOGMVPJ-TWEXRLAUSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate (CID 145403417) is ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@H]1CCC2C3C(O)[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The InChIKey is BOWUDCUBOGMVPJ-TWEXRLAUSA-N. The full InChI is InChI=1S/C27H40O4/c1-6-31-23(29)10-7-16(2)19-8-9-20-24-21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)17(3)25(24)30/h7,10,15-17,19-21,24-25,30H,6,8-9,11-14H2,1-5H3/b10-7+/t16-,17-,19-,20?,21?,24?,25?,26-,27-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?
ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate has a molecular weight of 428.61 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate is sourced from PubChem (CID 145403417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).