1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate

C34H52O5 — CID 170988265

IUPAC1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate
SMILESCOC(=O)CC(=O)OC[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C34H52O5/c1-22(2)10-9-11-23(21-39-30(37)20-29(36)38-8)24-14-18-34(7)26-12-13-27-31(3,4)28(35)16-17-32(27,5)25(26)15-19-33(24,34)6/h10,23-24,27H,9,11-21H2,1-8H3/t23-,24+,27-,32+,33+,34-/m0/s1
InChIKeyBKLOITNSHQSVKL-GHDLVDSASA-N
MW540.79 g/mol
LogP7.77
Rot. Bonds8

About 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate

1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate (PubChem CID 170988265) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate
PubChem CID170988265
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Name1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate
SMILESCOC(=O)CC(=O)OC[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C34H52O5/c1-22(2)10-9-11-23(21-39-30(37)20-29(36)38-8)24-14-18-34(7)26-12-13-27-31(3,4)28(35)16-17-32(27,5)25(26)15-19-33(24,34)6/h10,23-24,27H,9,11-21H2,1-8H3/t23-,24+,27-,32+,33+,34-/m0/s1
InChIKeyBKLOITNSHQSVKL-GHDLVDSASA-N
XLogP7.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate?
The IUPAC name of 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate (CID 170988265) is 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate?
The canonical SMILES for 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate is COC(=O)CC(=O)OC[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate?
The InChIKey is BKLOITNSHQSVKL-GHDLVDSASA-N. The full InChI is InChI=1S/C34H52O5/c1-22(2)10-9-11-23(21-39-30(37)20-29(36)38-8)24-14-18-34(7)26-12-13-27-31(3,4)28(35)16-17-32(27,5)25(26)15-19-33(24,34)6/h10,23-24,27H,9,11-21H2,1-8H3/t23-,24+,27-,32+,33+,34-/m0/s1.
What are the key properties of 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate?
1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate has a molecular weight of 540.79 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] propanedioate is sourced from PubChem (CID 170988265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).