methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

C31H48O4Si — CID 174034582

IUPACmethyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
SMILESCC[Si](CC)(CC)OC1C[C@@]2(C)C(CC[C@@H]2[C@H](C)/C=C/C(=O)OC)C2C=CC3=CC(=O)CC[C@]3(C)C12
InChIInChI=1S/C31H48O4Si/c1-8-36(9-2,10-3)35-27-20-31(6)25(21(4)11-16-28(33)34-7)14-15-26(31)24-13-12-22-19-23(32)17-18-30(22,5)29(24)27/h11-13,16,19,21,24-27,29H,8-10,14-15,17-18,20H2,1-7H3/b16-11+/t21-,24?,25-,26?,27?,29?,30+,31-/m1/s1
InChIKeyJJARBWRDQCJHON-KAXPTNNHSA-N
MW512.81 g/mol
LogP7.28
Rot. Bonds8

About methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate (PubChem CID 174034582) has the molecular formula C31H48O4Si and a molecular weight of 512.81 g/mol. Its IUPAC name is methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
PubChem CID174034582
Molecular FormulaC31H48O4Si
Molecular Weight512.81 g/mol
Exact Mass512.33
IUPAC Namemethyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
SMILESCC[Si](CC)(CC)OC1C[C@@]2(C)C(CC[C@@H]2[C@H](C)/C=C/C(=O)OC)C2C=CC3=CC(=O)CC[C@]3(C)C12
InChIInChI=1S/C31H48O4Si/c1-8-36(9-2,10-3)35-27-20-31(6)25(21(4)11-16-28(33)34-7)14-15-26(31)24-13-12-22-19-23(32)17-18-30(22,5)29(24)27/h11-13,16,19,21,24-27,29H,8-10,14-15,17-18,20H2,1-7H3/b16-11+/t21-,24?,25-,26?,27?,29?,30+,31-/m1/s1
InChIKeyJJARBWRDQCJHON-KAXPTNNHSA-N
XLogP7.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.81
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The IUPAC name of methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate (CID 174034582) is methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The canonical SMILES for methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate is CC[Si](CC)(CC)OC1C[C@@]2(C)C(CC[C@@H]2[C@H](C)/C=C/C(=O)OC)C2C=CC3=CC(=O)CC[C@]3(C)C12.
What is the InChIKey of methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The InChIKey is JJARBWRDQCJHON-KAXPTNNHSA-N. The full InChI is InChI=1S/C31H48O4Si/c1-8-36(9-2,10-3)35-27-20-31(6)25(21(4)11-16-28(33)34-7)14-15-26(31)24-13-12-22-19-23(32)17-18-30(22,5)29(24)27/h11-13,16,19,21,24-27,29H,8-10,14-15,17-18,20H2,1-7H3/b16-11+/t21-,24?,25-,26?,27?,29?,30+,31-/m1/s1.
What are the key properties of methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?
methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate has a molecular weight of 512.81 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-11-triethylsilyloxy-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate is sourced from PubChem (CID 174034582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).